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Discover 13 open source projects
Showing 1-13 of 13 projects
deepchem/deepchem
An open-source Python library for democratizing deep learning in drug discovery, quantum chemistry, materials science, and biology.
lammps/lammps
LAMMPS is an open-source molecular dynamics simulation software package for researchers and developers working in computational chemistry and physics.
facebookresearch/fairchem
A library of machine learning methods for chemistry research, built by Facebook's AI research team.
deepmodeling/deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
qosf/awesome-quantum-software
A curated list of open-source quantum software projects for developers working in quantum computing.
quantumlib/OpenFermion
Open-source Python package for compiling and analyzing quantum algorithms to simulate electronic structures.
MDAnalysis/mdanalysis
A Python library to analyze molecular dynamics simulations.
lmmentel/awesome-python-chemistry
A curated list of Python packages for chemistry, including computational chemistry, molecular dynamics, and quantum chemistry.
ai-boost/awesome-ai-for-science
A curated list of awesome AI tools, libraries, papers, datasets, and frameworks for scientific discovery.
openbabel/openbabel
Open Babel is a chemical toolbox for working with chemical data and cheminformatics.
mims-harvard/TDC
A multimodal framework for drug discovery and therapeutic science research.
psi4/psi4
An open-source quantum chemistry library written in C++ and driven by Python, useful for computational chemistry research.
cp2k/cp2k
A quantum chemistry and solid state physics software package for high-performance computing.
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