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Py-chempy
Jul 20, 2023
Package useful for solving problems in chemistry
ChemPy is a Python package useful for chemistry mainly physical/inorganic/analytical chemistry. Currently it includes
- Numerical integration routines for chemical kinetics ODE solver front-end
- Integrated rate expressions and convenience fitting routines
- Solver for equilibria including multiphase systems
- Relations in physical chemistry
- Debye-Huckel expressions
- Arrhenius & Eyring equation
- Einstein-Smoluchowski equation
- Properties pure python implementations from the literature
- water density as function of temperature
- water permittivity as function of temperature and pressure
- water diffusivity as function of temperature
- water viscosity as function of temperature
- sulfuric acid density as function of temperature & weight fraction H2SO4
Checkout these related ports:
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- Zotero - Reference management for bibliographic data and research materials
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- Xtb - Semiempirical Extended Tight-Binding Program Package
- Xmakemol - Molecule Viewer Program Based on Motif Widget
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- Xcrysden - Crystalline and molecular structure visualisation program
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- Wannier90 - Maximally-localized Wannier functions (MLWFs) and Wannier90
- Votca - CSG and XTP libraries for atomistic simulations
- Voro++ - Three-dimensional computations of the Voronoi tessellation
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- Vipster - Crystalline and molecular structure visualisation program