MDAnalysis is a Python library to analyze molecular dynamics simulations.
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Updated
May 31, 2024 - Python
MDAnalysis is a Python library to analyze molecular dynamics simulations.
A deep learning package for many-body potential energy representation and molecular dynamics
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
A curated list of Python packages related to chemistry
WebGL accelerated JavaScript molecular graphics library
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Parsers and algorithms for computational chemistry logfiles
NWChem: Open Source High-Performance Computational Chemistry
A deep learning framework for molecular docking
Semiempirical Extended Tight-Binding Program Package
NequIP is a code for building E(3)-equivariant interatomic potentials
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
Manipulating VASP files with Python.
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
Density-functional toolkit
Quantum chemistry program executor and IO standardizer (QCSchema).
Heavyweight plotting tools for ab initio calculations
A primer on software development best practices for computational chemistry
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