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

free-energy free-energy-calculations interatomic-potentials lammps molecular-dynamics thermodynamic-calculations

ai4science atomistic-machine-learning awesome-list best-of-list computational-chemistry computational-materials-science condensed-matter density-functional-theory drug-discovery electronic-structure interatomic-potentials materials-discovery materials-informatics molecular-dynamics quantum-chemistry scientific-computing scientific-machine-learning surrogate-models

benchmark-framework interatomic-potentials machine-learning materials molecules quantum-chemistry

atomistic-simulations high-throughput interatomic-potentials machine-learning materials molecular-dynamics