Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
A deep learning package for many-body potential energy representation and molecular dynamics
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
SchNetPack - Deep Neural Networks for Atomistic Systems
Periodic table, physical constants, and molecule parsing for quantum chemistry.
Semiempirical Extended Tight-Binding Program Package
PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.
Quantum chemistry program executor and IO standardizer (QCSchema).
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Software for biomolecular electrostatics and solvation calculations
PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
Parsers and algorithms for computational chemistry logfiles
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
NequIP is a code for building E(3)-equivariant interatomic potentials
Python module for quantum chemistry
To associate your repository with the domain-computational-chemistry topic, visit your repo's landing page and select "manage topics."