Ecosyste.ms: Packages

An open API service providing package, version and dependency metadata of many open source software ecosystems and registries.

conda-forge.org "interatomic-potentials" keyword

nequip 0.5.5
NequIP is a code for building E(3)-equivariant interatomic potentials
2 versions - Latest release: almost 2 years ago - 325 stars on GitHub
calphy 1.2.4
A Python library and command line interface for automated free energy calculations
12 versions - Latest release: over 1 year ago - 2 dependent repositories - 28 stars on GitHub
Related Keywords
molecular-dynamics 2 atomistic-simulations 1 computational-chemistry 1 deep-learning 1 drug-discovery 1 force-fields 1 machine-learning 1 materials-science 1 pytorch 1 free-energy 1 free-energy-calculations 1 lammps 1 thermodynamic-calculations 1