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Py-qcengine
Jul 20, 2023
Quantum chemistry program executor and IO standardizer (QCSchema)
Quantum chemistry program executor and IO standardizer QCSchema for quantum chemistry.
Currently available compute backends for single results are
- Quantum Chemistry
- Psi4
- AI Evaluation
- TorchANI
- Molecular Mechanics
- RDKit
Checkout these related ports:
- Zx - MQT ZX A library for working with ZX-diagrams
- Zotero - Reference management for bibliographic data and research materials
- Yoda - Particle physics package with classes for data analysis, histogramming
- Xtb - Semiempirical Extended Tight-Binding Program Package
- Xmakemol - Molecule Viewer Program Based on Motif Widget
- Xdrawchem - Two-dimensional molecule drawing program
- Xcrysden - Crystalline and molecular structure visualisation program
- Xcfun - Exchange-correlation functionals with arbitrary-order derivatives
- Wxmacmolplt - Graphical user interface principally for the GAMESS program
- Wwplot - Plotting tool for experimental physics classes
- Wannier90 - Maximally-localized Wannier functions (MLWFs) and Wannier90
- Votca - CSG and XTP libraries for atomistic simulations
- Voro++ - Three-dimensional computations of the Voronoi tessellation
- Vmd - Molecular visualization program
- Vipster - Crystalline and molecular structure visualisation program