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Top 4 interatomic-potentials open source projects

FLAME: a library for atomistic modeling environments

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fortran python c Makefile M4 OpenEdge ABL machine-learning neural-networks global-optimization atomistic-simulations interatomic-potentials

UF3: a python library for generating ultra-fast interatomic potentials

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python Jupyter Notebook machine-learning molecular-dynamics materials-science force-fields interatomic-potentials

A Python library and command line interface for automated free energy calculations

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python Jupyter Notebook molecular-dynamics lammps free-energy free-energy-calculations interatomic-potentials thermodynamic-calculations

NequIP is a code for building E(3)-equivariant interatomic potentials

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python machine-learning deep-learning molecular-dynamics pytorch computational-chemistry drug-discovery materials-science atomistic-simulations force-fields interatomic-potentials

1-4 of 4 interatomic-potentials projects