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5 of 5,674 resources
A library for building, manipulating, analyzing and automatic design of molecules, including a genetic algorithm.
A Package For Training SNAP Interatomic Potentials for use in the LAMMPS molecular dynamics package.
ChemFormula provides a class for working with chemical formulas. It allows parsing chemical formulas, calculating formula weights, and generating formatted output strings (e.g. in HTML, LaTeX, or Unicode).
Universal pretrained neural network potential with charge and magnetic moment awareness, trained on 1.5M+ Materials Project inorganic structures for charge-informed molecular dynamics and phase diagram prediction (Berkeley, Nature Machine Intelligence 2023 Cover)
Experiments with expanded ensembles to explore chemical space.