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mir-group/allegro

Molecular simulation and atomistic MLGitHubsource codeatomistic-simulationscomputational-chemistrydeep-learningdrug-discoveryforce-fieldsinteratomic-potentialsmachine-learningmaterials-sciencemolecular-dynamics

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Allegro is a code for building highly scalable E(3)-equivariant interatomic potentials

Why it is useful: Molecular simulation and atomistic ML repository for chemistry, cheminformatics, molecular ML, simulation, synthesis, or drug discovery workflows.

GitHub signals: 486 stars, 74 forks, primary language: Python.
Homepage: https://nequip.readthedocs.io/projects/allegro

Citation: GitHub repository: mir-group/allegro

TypeCode

DomainMolecular simulation and atomistic ML

LicenseMIT

Contributorsmir-group