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science
Jul 20, 2023
- 2d-rewriter - Cellular automata simulator
- Alpscore - Generic algorithms and utilities for condensed matter physics
- Chipmunkphysics -
- Insighttoolkit - Insight Toolkit
- Insighttoolkit501 - Insight Toolkit
- Petsc - Suite of data structures and routines from Argonne National Laboratory
- R-cran-dcluster - Functions for the detection of spatial clusters of diseases
- R-cran-epi - Package for statistical analysis in epidemiology
- R-cran-fadist - Probability distributions that are sometimes useful in hydrology
- R-cran-bayesm - Bayesian Inference for Marketing/Micro-econometrics
- R-cran-cmprsk - Subdistribution Analysis of Competing Risks
- R-cran-e1071 - Misc Functions of the Department of Statistics (e1071), TU Wien
- R-cran-eco - R Package for Ecological Inference in 2x2 Tables
- R-cran-epicalc - Epidemiological calculator
- R-cran-etm - Empirical Transition Matrix
- R-cran-fastica - FastICA Algorithms to Perform ICA and Projection Pursuit
- R-cran-kernlab - Kernel-Based Machine Learning Lab
- R-cran-ks - Kernel Smoothing
- R-cran-snow - Support for simple parallel computing in R
- R-cran-som - Self-Organizing Map
- R-cran-udunits2 - Udunits-2 Bindings for R
- Abinit - Full-featured atomic-scale first-principles simulation software
- Afni - Advanced Functional Neuro Imaging
- Agrum - Graphical modeler for Bayesian networks, influence diagrams, etc
- Aircraft-datcom - Modified USAF Aircraft Stability and Control Data Compendium
- Antioch - C++ Chemical Kinetics, Thermodynaimics, and Transport Library
- Apbs - Electrostatic and solvation properties for complex molecules
- Arbor - Multi-compartment neural network simulation library
- Ascent - Visualization and analysis runtime for multi-physics HPC simulations
- Atom - Program for DFT calculations in atoms
- Atompaw - Tool for projector augmented wave functions for molecular simulations
- Avogadro2 - Chemical editor and visualization application
- Avogadrolibs - Avogadro2 libraries for chemical editor and visualization applications
- Axom - Infrastructure for development of multi-physics applications and tools
- Bagel - Brilliantly Advanced General Electronic-structure Library
- Bddsolve - BDD-based satisfiability and reachability solver
- Berkeleygw - Scientific program aimed at the ab initio virtual experimentation
- Bodr - Chemistry data like element and isotope properties, atomic radii, etc
- Bout++-merging-filaments - Simulation of reconnection during merging of current filaments
- Bout++ - Plasma fluid finite-difference simulation code
- Brian - Clock-driven simulator for spiking neural networks
- Buddy - Binary Decision Diagram library
- Cantera - Chemical kinetics, thermodynamics, and transport tool suite
- Cardioid - Cardiac simulation toolkit
- Cdf - Device independent view of the CDF data model
- Cdk - Chemistry Development Kit
- Cdo - Climate Data Operators
- Cgnslib - CFD General Notation System library code
- Cgribex - Lightweight GRIBEX in C with portable Fortran interface
- Checkmol - Analyze molecules for the presence of functional groups
- Chemical-mime-data - Collection of chemical MIME types for UNIX desktops
- Chemicalfun - C++ library for working with chemical reactions and formulas
- Chemps2 - Spin-adapted implementation of DMRG for ab initio quantum chemistry
- Chemtool-devel - Drawing organic molecules easily and store them (developer version)
- Chemtool - Draw organic molecules easily and store them
- Chimes-calculator - Chebyshev Interaction Model for Efficient Simulation
- Chrono - C++ library for multi-physics simulation
- Cif-tools - Suite of programs to manipulate and examine mmCIF files
- Clhep - Object-oriented toolkit for particle physics applications by CERN
- Clipper - Libraries for the organisation of crystallographic data
- Code_saturne - EDF's general purpose Computational Fluid Dynamics (CFD) software
- Colt - Java package for scalable scientific and technical computing
- Conduit - Simplified data exchange for HPC simulations
- Coordgenlibs - Schrodinger-developed 2D coordinate generation
- Coot - Crystallographic Object-Oriented Toolkit
- Cp2k-data - Data for cp2k quantum chemistry package
- Cp2k - Quantum chemistry and solid state physics software package
- Crf++ - Yet Another CRF toolkit
- Csvtk - Cross-platform and ultrafast toolkit for CSV/TSV processing
- Dakota - Interface between analysis codes & iterative systems analysis methods
- Dalton - Powerful molecular electronic structure program for quantum chemistry
- Datawarrior - Chemistry-aware multi-purpose data visualization and analysis program
- Dd_package - MQT decision diagram package tailored to quantum computing
- Devisor - Design and Visualization Software Resource for FeatFlow
- Dftbplus - DFTB+ Package for performing fast atomistic simulations
- Dftd3 - S. Grimme's dispersion correction for DFT, Hartree-Fock methods
- Dftd4 - Atomic-charge dependent london dispersion correction computation
- Dimod - DWave Shared API for QUBO/Ising samplers
- Dirac - Program for atomic & molecular relativistic all-electron calculations
- Dkh - Wolf, Reiher, and Hess's Douglas-Kroll-Hess relativistic correction
- Dlib-cpp - Machine learning framework written in C++
- Drawxtl - Crystal structure visualization tool
- Dssp - Application to assign secondary structure to proteins
- Dvc - Git for data scientists manage code and data together
- Dwave-preprocessing - DWave Preprocessing tools to aid in solving binary quadratic models
- Dynare - Software platform for handling a wide class of economic models
- Eccodes - ECMWF API for WMO FM-92 GRIB and FM-94 BUFR messages
- Elk - All-electron full-potential linearised augmented-planewave code
- Elmerfem - Multiphysical simulation software
- Epte - Electronic Periodic Table of the Elements
- Erd - AcesIII electron repulsion integrals
- Ergo - Quantum chemistry program for large-scale atomic calculations
- Erkale-pseudopotentials - Pseudopotentials for Erkale, the quantum chemistry program
- Erkale - Quantum chemistry program to solve the electronic structure of atoms
- Esys-particle - Particle-based numerical modelling software
- Fastcap - Three-dimensional capacitance extraction program
- Fasthenry - Multipole-accelerated inductance analysis program
- Fastjet - Package for jet finding in pp and e+e- collisions
- Feff10 - Ab initio scattering calculations of X-ray absorption fine structure
- Fleur - FLAPW code for atomic computations in quantum chemistry and physics
- Frontistr - Large-Scale Parallel FEM Program for Nonlinear Structural Analysis
- Fsom - Tiny C library for managing SOM (Self-Organizing Maps) neural networks
- Fvcom-mpi -
- Fvcom - Unstructured Grid Finite Volume Coastal Ocean Model
- Gabedit - Graphical user interface for several chemistry software packages
- Gamess-us - General Atomic and Molecular Electronic Structure System (US)
- Gbtolib - High-performance library for evaluation of molecular integrals
- Gchemutils - C++ classes and Gtk3 widgets related to chemistry
- Gdma - Anthony Stone's Gaussian Distributed Multipole Analysis
- Geant4 - Simulate the passage of particles through matter
- Gemmi - Macromolecular crystallography library and utilities
- Getdp - Rather general finite element solver using mixed finite elements
- Ghemical - Computational chemistry software package
- Ghmm - General Hidden Markov Model Library in C
- Gnudatalanguage -
- Gpaw-setups - Setups (data files) for py-gpaw, the DFT quantum chemistry software
- Gramps - GTK3-based genealogy program
- Grib_api - ECMWF API for WMO FM-92 GRIB messages
- Gromacs - Compute molecular dynamics
- Gsmc - Smith chart program for impedance matching
- Gtamsanalyzer - Qualitative Research Software for the Free World for GNUstep
- Gwyddion - Gtk2 based SPM data visualization and analysis tool
- H5utils - Set of utilities for visualization and conversion of HDF5 format
- H5z-zfp - Registered ZFP compression plugin for HDF5
- Harminv - Solver of harmonic inversion
- Hdf - Hierarchical Data Format library (from NCSA)
- Hdf5-110 - Hierarchical Data Format library (from NCSA) 1.10.x
- Hdf5-18 - Hierarchical Data Format library (from NCSA) 1.8
- Hdf5 - Hierarchical Data Format library (from NCSA) (latest)
- Healpix - Software for pixelization, visualization, etc of data on the sphere
- Helfem - Finite element methods for electronic structure calculations
- Hepmc3 - Event record for High Energy Physics Monte Carlo generators/simulation
- Highfive - Header-only C++ HDF5 interface
- Hypre - Scalable Linear Solvers and Multigrid Methods
- Iboview - Program for analyzing molecular electronic structure
- Isaac-cfd - Integrated Solution Algorithm for Arbitrary Configuration
- Jdftx - Software for joint density functional theory in chemistry
- Jmol - Java 3D viewer for chemical structures
- Jstrack - Freeware hurricane tracking program
- Kalzium - Periodic table of elements for KDE
- Kim-api - Framework for reliable, reproducible, portable molecular simulations
- Kplib - Library for finding optimal Generalized Monkhorst-Pack k-points grid
- Kst2 - Data viewing and plotting tool
- Lammps - Classical molecular dynamics code with a focus on materials modeling
- Lamprop - Calculates properties of fiber reinforced composites
- Latte - Quantum chemistry Density functional tight binding molecular dynamics
- Libaec - Adaptive entropy coding library
- Libccp4 - Protein X-ray crystallography toolkit
- Libcifpp - Library to manipulate mmCIF and PDB files
- Libcint - General GTO integrals for quantum chemistry
- Libctl - Control Language Library
- Libecpint - Library for the evaluation of integrals over effective core potentials
- Libefp - Effective fragment potential method in quantum chemistry
- Libgeodecomp -
- Libgetar - Library to read and write GEneric Trajectory ARchives
- Libghemical - Support libraries of science/ghemical port
- Libgridxc - Library to compute the exchange and correlation energy and potentials
- Libint - Evaluate the integrals in modern atomic and molecular theory
- Libint2-psi4 - Evaluate the integrals in modern atomic and molecular theory (psi4)
- Libint2 - Evaluate the integrals in modern atomic and molecular theory
- Libkml - Reference implementation of OGC KML 2.2
- Liblinear - Library for Large Linear Classification
- Libmbd - Many-body dispersion library
- Libmsym - Molecular point group symmetry library
- Libnegf - Non Equilibrium Green's Functions library
- Liboglappth - Support libraries of science/ghemical port
- Libquantum - C library for quantum computing and quantum simulation
- Libssm - C++ toolkit for superposition of macromolecules
- Libsvm-python -
- Libsvm - Library for Support Vector Machines
- Libtensorflow1 - C API for TensorFlow, an open source platform for machine learning
- Libvdwxc - Van der Waals density functional (DFT) library
- Libxc - Library of exchange-correlation functionals for DFT
- Liggghts - Discrete element method particle simulation software
- Linux-zotero - Reference management for bibliographic data and research materials
- Lm - Software for sampling trajectories of the reaction-diffusion equations
- Luscus - Molecular editor and viewer
- M-aneos - M-ANEOS program for construction of thermodynamic equations of state
- Madness - Multiresolution adaptive numeric environment for scientific simulation
- Maeparser - Parser for Schrodinger Maestro files
- Massxpert - Software suite for (bio)chemists
- Mbdyn - MultiBody Dynamics analysis system
- Mcstas-comps - Component Library for the McStas neutron ray tracing package
- Mcstas - Monte Carlo neutron ray tracing package
- Mctc-lib - Computation tool chain library to work with molecular structure data
- Mcxtrace-comps - Component Library for the McXtrace X-ray tracing package
- Mcxtrace - Monte Carlo X-ray tracing package
- Mdynamix - General purpose molecular dynamics code
- Medit - Interactive meshes visualization
- Meep - Finite-difference time-domain software for electromagnetic simulations
- Mercantile - Spherical mercator coordinate and tile utilities
- Metaphysicl - Metaprogramming, operator-overloaded classes for numerical simulations
- Minc2 - Medical Imaging NetCDF
- Mmdb2 - C++ toolkit for working with macromolecular coordinate files
- Mmtf-cpp - C++ MMTF format API, decoder and encoder, for molecular structures
- Mol2ps - Read molecular structure files and generate Postscript output
- Molgif - Tool to create GIF animations of molecules
- Molscript - Display 3D molecules in schematic and detailed representations
- Molsketch -
- Mopac - Semi-empirical (MNDO, etc.) molecular orbital calculation
- Mp2d - Program for calculating the MP2D dispersion energy
- Mpb - MIT Photonic-Bands
- Mpqc - Massively Parallel Quantum Chemistry Program
- Mrchem - MultiResolution Chemistry
- Mrcpp - MultiResolution Computation Program Package
- Msms - Program to efficiently compute molecular surfaces
- Mstore - Molecular structure store for testing
- Multicharge - Electronegativity equilibration model for atomic partial charges
- Multiwfn - Multifunctional wavefunction analysis for quantum chemistry
- Namd - Computer software for molecular dynamics simulation
- Ncnn - High-performance neural network inference framework
- Nest - Simulator for spiking neural network models
- Netcdf-cxx - C++ library for machine-independent, array-oriented data access
- Netcdf-fortran - Fortran library for machine-independent, array-oriented data access
- Netcdf - C library for machine-independent, array-oriented data access
- Nifticlib - Neuroimaging Informatics Technology Initiative data format
- Nlcglib - Nonlinear CG methods for wave-function optimization in DFT
- Nwchem-data - Data for NWChem, the computational chemistry software
- Nwchem - High-performance computational chemistry software
- Ocean - BSE code for core spectroscopy
- Octopus - Scientific program aimed at the ab initio virtual experimentation
- Openbabel - Chemical toolbox designed to speak the many languages of chemical data
- Openems - Electromagnetic field solver using the EC-FDTD method
- Openkim-models - Open Knowledgebase of Interatomic Models
- Openmc - Monte Carlo neutron and photon transport simulation code
- Openmodelica - Modelica-based modeling and simulation environment
- Openmolcas - Quantum chemistry software package
- Openmx - Nanoscale material simulations using density functional theories (DFT)
- Opensim-core - Software for modeling of musculoskeletal structures
- Opensph - Library and graphical tools for running SPH and N-body simulations
- Opsin - Open Parser for Systematic IUPAC Nomenclature of chemical names
- Orthanc-dicomweb - Orthanc plugin to bring support of the DICOMweb standard into Orthanc
- Orthanc-mysql - Orthanc plugin to use MySQL/MariaDB for indexing or storage
- Orthanc-postgresql - Orthanc plugin to use PostgreSQL for indexing or storage
- Orthanc-webviewer - Orthanc plugin to extend Orthanc with a Web viewer of medical images
- Orthanc - Lightweight DICOM server for healthcare and medical research
- P5-algorithm-svmlight - Perl interface to SVMLight Machine-Learning Package
- P5-chemistry-3dbuilder - Generate 3D coordinates from a connection table
- P5-chemistry-bond-find - Detect bonds in a molecule and assign formal bond orders
- P5-chemistry-canonicalize - Number the atoms in a molecule in a unique way
- P5-chemistry-elements - Perl extension for working with Chemical Elements
- P5-chemistry-file-mdlmol - MDL molfile reader/write
- P5-chemistry-file-mopac - MOPAC 6 input file reader/writer
- P5-chemistry-file-pdb - Perl module to read and write PDB files
- P5-chemistry-file-sln - SLN linear notation parser/writer
- P5-chemistry-file-smarts - SMARTS chemical substructure pattern linear notation parser
- P5-chemistry-file-smiles - SMILES linear notation parser/writer
- P5-chemistry-file-vrml - Generate VRML models for molecules
- P5-chemistry-file-xyz - XYZ molecule format reader/writer
- P5-chemistry-formulapattern - Match molecule by formula
- P5-chemistry-internalcoords - Represent the position of an atom using internal coordinates
- P5-chemistry-isotope - Table of the isotopes exact mass data
- P5-chemistry-macromol - Perl toolkit to describe macromolecules
- P5-chemistry-midaspattern - Select atoms in macromolecules
- P5-chemistry-mok - Molecular awk interpreter
- P5-chemistry-mol - Perl toolkit to describe molecules
- P5-chemistry-pattern - Chemical substructure pattern matching
- P5-chemistry-reaction - Represent a ring as a substructure of a molecule
- P5-chemistry-ring - Represent a ring as a substructure of a molecule
- P5-geo-bufr - Perl extension for handling of WMO BUFR files
- P5-geo-calc - Simple geo calculator for points and distances
- P5-geo-coordinates-converter-iarea - Some utility functions around iArea
- P5-geo-coordinates-converter - Simple converter of geo coordinates
- P5-geo-coordinates-transform - Transform Latitude/Longitude between various different coordinate functions
- P5-geo-readgrib - Perl module provides read access to GRIB files
- P5-geo-webservice-elevation-usgs - Perl extension for elevation queries against USGS web services
- P5-mcstas-tools - Perl based tools for the McStas neutron ray tracing package
- P5-perlmol - Perl modules for molecular chemistry
- P5-physics-unit - Manipulate Physics units and dimensions
- Packmol - Pack molecules in defined regions of space
- Pagmo2 - Platform to perform parallel computations of optimization tasks
- Paje - Generic visualization tool for GNUstep (Gantt chart and more)
- Paraview - Powerful scientific data visualization application
- Pastix - PaStiX a sparse direct solver
- Pcmsolver - API for the Polarizable Continuum Model
- Phonopy - Package for phonon calculations at harmonic and quasi-harmonic levels
- Plumed - PLUgin for MolEcular Dynamics
- Pnetcdf - Library providing high-performance I/O
- Polytope - Library for generating Voronoi and Voronoi-like tessellations
- Precice - Coupling library for partitioned multi-physics simulations
- Psi4 - Open-source suite of ab initio quantum chemistry programs
- Psychopy - Psychophysics toolkit for Python
- Pulseview - GUI client that supports various hardware logic analyzers
- Py-dendropy - Phylogenetic computing library
- Py-gpy - Gaussian process toolbox
- Py-gpyopt - Bayesian optimization toolbox based on GPy
- Py-hepmc3 - Event record for High Energy Physics Monte Carlo generators/simulation
- Py-mdanalysis - Python library to analyze molecular dynamics trajectories
- Py-mdanalysistests - Test code and the trajectory data for test cases of MDAnalysis
- Py-openfermion-dirac - Interface between OpenFermion and Dirac
- Py-openfermion-pyscf - Interface between OpenFermion and PySCF
- Py-openfermion - Electronic structure package for quantum computers
- Py-openmc - Monte Carlo neutron and photon transport simulation code (Python)
- Py-pubchempy - Simple Python wrapper around the PubChem PUG REST API
- Py-pyfr - Framework for solving advection-diffusion type problems
- Py-pyne - PyNE The Nuclear Engineering Toolkit
- Py-pyquante - Quantum chemistry in Python
- Py-scientificpython - Various Python modules for scientific computing
- Py-simplespectral - Simplified scipy.signal.spectral module with only pyFFTW support
- Py-abipy - Library for analyzing the results produced by ABINIT
- Py-access - Calculate spatial accessibility metrics
- Py-arbor - Multi-compartment neural network simulation library
- Py-arch - Autoregressive Conditional Heteroskedasticity (ARCH) models
- Py-asap3 - Classical potentials for MD with ASE
- Py-asdf-standard - ASDF Standard schemas
- Py-asdf-transform-schemas - ASDF schemas for transforms
- Py-asdf-unit-schemas - ASDF schemas for units
- Py-asdf - Python tools to handle ASDF files
- Py-ase - Atomic simulation environment
- Py-atomium - Molecular modeller and file parser
- Py-avogadrolibs - Python bindings for Avogadro2 chemistry libraries
- Py-boutdata - Python package for collecting BOUT++ data
- Py-boututils - Python package containing BOUT++ utils
- Py-cdo - Python binding to CDO (Climate Data Operators)
- Py-cfgrib - Map GRIB files to the NetCDF Common Data Model following the CF Convention using ecCodes
- Py-chainer-chemistry - Library for deep learning in biology and chemistry
- Py-chainer - Deep learning framework
- Py-chempy - Package useful for solving problems in chemistry
- Py-cirq-aqt - Cirq module to run on AQT quantum computers
- Py-cirq-core - Framework for Noisy Intermediate Scale Quantum (NISQ) circuits
- Py-cirq-google - Google Cirq adapter for IQM's quantum architectures
- Py-cirq-ionq - Cirq module to run on IonQ quantum computers
- Py-cirq-pasqal - Cirq module to run on pasqal quantum computers
- Py-cirq-rigetti - Cirq module to run on Rigetti quantum computers
- Py-coards - COARDS compliant time parser
- Py-dftbplus - DFTB+ Package for performing fast atomistic simulations
- Py-dimod - DWave Shared API for QUBO/Ising samplers
- Py-dipy - Python toolbox for analysis of MR diffusion imaging
- Py-dlib - Machine learning framework written in C++ (python bindings)
- Py-dwave-cloud-client - DWave REST interface to communicate with D-Wave Solver API servers
- Py-dwave-greedy - DWave Greedy binary quadratic model solvers
- Py-dwave-hybrid - DWave Hybrid asynchronous decomposition sampler prototype framework
- Py-dwave-inspector - DWave Problem Inspector
- Py-dwave-neal - DWave Simulated annealing sampler for general Ising model graphs
- Py-dwave-networkx - DWave Extension of the NetworkX Python package for graphs
- Py-dwave-ocean-sdk - DWave Meta-package for D-Wave's Ocean tools
- Py-dwave-preprocessing - DWave Preprocessing tools to aid in solving binary quadratic models
- Py-dwave-samplers - DWave Classical algorithms for solving binary quadratic models
- Py-dwave-system - DWave API for incorporating the D-Wave system as a sampler
- Py-dwave-tabu - DWave Tabu solver for QUBO/Ising problems
- Py-dwavebinarycsp - DWave Map CSP with binary variables to binary quadratic models
- Py-earthpy - Plot and manipulate spatial data in Python
- Py-eccodes-python - Python interface to the ecCodes BUFR and GRIB de/encoder
- Py-eccodes - Python interface to the ecCodes BUFR and GRIB de/encoder
- Py-emmet-core - Materials API Toolkit for the Materials Project
- Py-esda - Exploratory Spatial Data Analysis
- Py-fresnel - Publication quality path tracing in real time
- Py-gemmi - Macromolecular crystallography library and utilities
- Py-geolinks - Utilities to deal with geospatial links
- Py-geomet - GeoJSON <-> WKT/WKB conversion utilities
- Py-geometer - Python geometry package based on projective geometry and numpy
- Py-geometric - Geometry optimization for quantum chemistry
- Py-gpaw - DFT and beyond within the projector-augmented wave method in chemistry
- Py-gsd - GSD (General Simulation Data) file format for Python
- Py-h5json - Tools and library for representing HDF5 in JSON
- Py-h5py - General-purpose Python interface to the HDF5 library
- Py-hcluster - Hierarchical Clustering Package For Scipy
- Py-hiphive - High-order force constants for the masses
- Py-hoomd-blue - Molecular dynamics and Monte Carlo soft matter simulation
- Py-inequality - Spatial inequality analysis for PySAL
- Py-ipygany -
- Py-jupyter_jsmol - JSmol viewer widget for Jupyter Notebooks and JupyterLab
- Py-kim-query - Helper routines for querying the OpenKIM repository
- Py-kimpy - Python interface to the KIM-API
- Py-kinematics - Python module to do attitude kinematics
- Py-kliff - KIM-based Learning-Integrated Fitting Framework
- Py-kplib - Library for finding optimal Generalized Monkhorst-Pack k-points grid
- Py-liac-arff - Read and write ARFF files in Python
- Py-libgetar - Library to read and write GEneric Trajectory ARchives
- Py-libpysal - Core components of PySAL A library of spatial analysis functions
- Py-lifelines - Survival analysis in Python
- Py-mdp - Modular toolkit for Data Processing
- Py-meshio - I/O for many mesh formats
- Py-mlpy - High performance Python package for predictive modeling
- Py-mmcif -
- Py-mmtf-python - MMTF (Macromolecular Transmission Format) Python API
- Py-molmod - Collection of molecular modelling tools for python
- Py-moltemplate - Tool to prepare simulations of molecules, complex molecular assemblies
- Py-mp-api - API for server for the Materials Project
- Py-mpcontribs-client - Client library for MPContribs API on contribs-api.materialsproject.org
- Py-mrchem - MultiResolution Chemistry
- Py-netcdf4 - Python Interface to the NetCDF Library (versions 3 and 4)
- Py-netcdf-flattener - Flatten NetCDF files while preserving references
- Py-nibabel - Read/write some common neuroimaging file formats
- Py-nilearn - Statistical learning for neuroimaging in Python
- Py-obspy - Python framework for seismological observatories
- Py-oddt - Open Drug Discovery Toolkit
- Py-openbabel - Chemical toolbox designed to speak the many languages of chemical data
- Py-openpiv - Python module for Particle Image Velocimetry
- Py-optking - Python version of the PSI4 geometry optimization program by R.A. King
- Py-paida - Pure Python scientific analysis package
- Py-paramz - Parameterization framework
- Py-penaltymodel - DWave Utilities and interfaces for using penalty models
- Py-phono3py - Software to calculate phonon-phonon interaction and related properties
- Py-phonopy - Package for phonon calculations at harmonic and quasi-harmonic levels
- Py-pupynere - NetCDF file reader and writer
- Py-py3dmol - IPython interface for embedding 3Dmol.js views
- Py-pyaixi - Implementation of the MC-AIXI-CTW AI algorithm
- Py-pyberny - Optimizer of molecular geometries with respect to the total energy
- Py-pycsw - OGC CSW server implementation
- Py-pydicom - Read, modify, and write DICOM files with Python code
- Py-pygeodesy - Pure Python geodesy tools
- Py-pygeometa - Generate metadata for geospatial datasets
- Py-pygmo2 - Python platform to perform parallel computations of optimisation tasks
- Py-pyked - Package for manipulating Chemical Kinetics Experimental Data files
- Py-pymatgen-analysis-alloys - PyMatgen add-on library with classes useful for describing alloys
- Py-pymatgen - Python Materials Genomics is a robust materials analysis code
- Py-pymbd - Many-body dispersion library
- Py-pymol - OpenGL-based molecular visualization system
- Py-pyosf - Python library for synching with OpenScienceFramework projects
- Py-pyprecice - Coupling library for partitioned multi-physics simulations
- Py-pyqubo - DWave Python DSL for constructing QUBOs from mathematical expressions
- Py-pysal - Cross-platform library of spatial analysis functions
- Py-pyscf - Python module for quantum chemistry
- Py-pyteomics.biolccc - Python bindings for BioLCCC
- Py-pyteomics - Python modules for proteomics data analysis
- Py-qcelemental - Essentials for quantum chemistry
- Py-qcengine - Quantum chemistry program executor and IO standardizer (QCSchema)
- Py-qiskit-aer - Aer submodule of the Quiskit framework for quantum computing
- Py-qiskit-dynamics - Qiskit ODE solver
- Py-qiskit-experiments - Experiments submodule for Quiskit framework for quantum computing
- Py-qiskit-finance - Quantum Finance module from the Qiskit quantum computing framework
- Py-qiskit-ibm-experiment - IBM Experiment submodule for Quiskit framework for quantum computing
- Py-qiskit-ibm-provider - Qiskit Provider for accessing IBM quantum devices and simulators
- Py-qiskit-ibmq-provider - Qiskit Provider for accessing IBM quantum devices and simulators
- Py-qiskit-nature - Natural science submodule for Quiskit framework for quantum computing
- Py-qiskit-optimization - Optimization submodule of the Quiskit framework for quantum computing
- Py-qiskit-terra - Terra submodule of the Quiskit framework for quantum computing
- Py-qiskit - Qiskit meta-package SDK for working with quantum computers
- Py-qspin - Learn quantum spin and entanglement
- Py-quantities - Support for physical quantities with units, based on numpy
- Py-rmf - Library to support reading and writing of Rich Molecular Format files
- Py-rmsd - Calculate root-mean-square deviation (RMSD) between coordinate sets
- Py-ruffus - Lightweight library for computational pipelines
- Py-scikit-fuzzy - Fuzzy logic toolkit for SciPy
- Py-scikit-learn - Machine learning algorithms for python
- Py-scikit-optimize - Sequential model-based optimization toolbox
- Py-scikit-sparse - Sparse matrix package
- Py-scimath - Scientific and Mathematical calculations
- Py-scipy - Scientific tools for Python
- Py-scoria - Lightweight molecule manipulation codebase
- Py-sdf - Simple SDF mesh generation in Python
- Py-segregation - Analytics for spatial and non-spatial segregation in Python
- Py-segyio - Python binding for segyio, the seismic data library
- Py-signac - Manage large and heterogeneous data spaces on the file system
- Py-sklearn-pandas - Pandas integration with sklearn
- Py-skrebate - Relief-based feature selection algorithms
- Py-spaghetti - Analysis of Network-constrained Spatial Data
- Py-spglib - Library for finding and handling crystal symmetries (python binding)
- Py-tensorflow-estimator - TensorFlow Estimator, an API to simplify machine learning programming
- Py-tensorflow - Computation using data flow graphs for scalable machine learning
- Py-thewalrus - Open source library for hafnian calculation
- Py-tobler - Areal Interpolation
- Py-trainstation - Convenient training of linear models
- Py-tweedledum - Library for analysis, compilation, synthesis of quantum circuits
- Py-vedo - Python module for scientific analysis and visualization of 3D objects
- Py-veusz - Scientific plotting package
- Py-ws2300 - Driver for the LaCrosse WS-2300 weather station
- Py-xbout - Collect data from BOUT++ runs in python using xarray
- Pybrain - Swiss Army knife for neural networking
- Pycdf - Python Interface to the Unidata NetCDF Library
- Pynn - Simulator-independent language for building neuronal network models
- Q - Molecular Dynamics (MD) tools
- Qbox - First-principles molecular dynamics code
- Qcl - Quantum computer simulator
- Qiskit-aer - Quantum circuits simulator submodule of the Qiskit framework
- Qmcpack - Many-body ab initio Quantum Monte Carlo code for quantum chemistry
- Quantum-espresso-pseudopotentials - Pseudopotentials for use with Quantum Espresso
- Quantum-espresso - Package for research in electronic structure, simulation, optimization
- Quantum-jet - Cross-platform header-only library for simulating quantum circuits
- Qwalk - Quantum Monte Carlo package for quantum chemistry computations
- Rdkit - Collection of cheminformatics and machine-learning software
- Rmf - Library to support reading and writing of Rich Molecular Format files
- Rubygem-ai4r - Various Ruby artificial intelligence algorithm implementations
- Rubygem-cdo - Ruby binding to CDO (Climate Data Operators)
- Rubygem-rgeo-geojson - GeoJSON formatting and parsing in Ruby
- Rubygem-rgeo-proj4 - Proj.4 extension for RGeo
- Rubygem-rgeo-shapefile - RGeo module for reading the ESRI shapefile format
- Rubygem-rgeo - Geospatial data library for Ruby (RGeo)
- Rubygem-ruby-netcdf - Ruby interface to the NetCDF scientific IO library
- Salome-configuration - Salome Project Multi-physics simulations Configuration
- Salome-kernel - Salome Project Multi-physics simulations Kernel
- Scidavis - Scientific data analysis and visualization
- Sciplot - Modern C++ scientific plotting library powered by gnuplot
- Segyio - Library to interact with SEG-Y & Seismic Unix formatted seismic data
- Serac - High order nonlinear thermomechanical simulation code
- Shelxle - Graphical user interface for small-molecule structure refinement
- Siconos - Simulation framework for nonsmooth dynamical systems
- Siesta - Program to perform efficient electronic structure calculations
- Sigrok-cli - Framework for hardware logic analyzers, CLI client
- Sigrok-firmware-fx2lafw - Cypress FX2 firmware for hardware logic analyzers
- Sigrok-firmware-utils - Sigrok firmware extraction utilities
- Sigrok-firmware - Sigrok firmware
- Silo - Mesh and field I/O library and scientific database
- Simbody - Multibody dynamics library for (bio)mechanical systems simulation
- Simgrid - Simulator of the behavior of large-scale distributed systems
- Simint - Obara-Saika (OS) method of calculating electron repulsion integrals
- Simlib - SIMulation LIBrary for C++ programming language
- Simple-dftd3 - Reimplementation of the DFT-D3 program
- Simsmith - Java-based Smith Chart program
- Sirius - Domain specific library for electronic structure calculations
- Smoldyn - Biochemical simulator for molecular diffusion, surface interactions
- Sparta - Gas simulator SPARTA DSMC software package
- Spglib - C library for finding and handling crystal symmetries
- Spheral - Environment for hydrodynamical & gravitational numerical simulations
- Step - KDE interactive physics simulator
- Svmlight - Implementation of Support Vector Machines (SVMs) in C
- Tblite - Light-weight tight-binding framework
- Teem - Libraries for representing, processing and visualizing scientific data
- Tfel-edf - Code generation tool dedicated to material knowledge
- Tfel - Code generation tool dedicated to material knowledge
- Thermofun - Code for calculating thermodynamic properties of materials
- Tinker - General purpose molecular modelling package
- Trilinos - Solver for multi-physics engineering and scientific problems
- Ttk - Topology ToolKit Topological data analysis and visualization
- Tweedledum - Library for analysis, compilation, synthesis of quantum circuits
- Udunits - Library for manipulating units of physical quantities
- Ukrmol+ - Code to compute electron and positron scattering from molecules
- V_sim - Visualization of atomic structures
- Vipster - Crystalline and molecular structure visualisation program
- Vmd - Molecular visualization program
- Voro++ - Three-dimensional computations of the Voronoi tessellation
- Votca - CSG and XTP libraries for atomistic simulations
- Wannier90 - Maximally-localized Wannier functions (MLWFs) and Wannier90
- Wwplot - Plotting tool for experimental physics classes
- Wxmacmolplt - Graphical user interface principally for the GAMESS program
- Xcfun - Exchange-correlation functionals with arbitrary-order derivatives
- Xcrysden - Crystalline and molecular structure visualisation program
- Xdrawchem - Two-dimensional molecule drawing program
- Xmakemol - Molecule Viewer Program Based on Motif Widget
- Xtb - Semiempirical Extended Tight-Binding Program Package
- Yoda - Particle physics package with classes for data analysis, histogramming
- Zotero - Reference management for bibliographic data and research materials
- Zx - MQT ZX A library for working with ZX-diagrams