A repository for the project "Digital Alchemy". In this project we have performed a comparative study of SchNet, Field SchNet, PaiNN, and SO(3)Net on Energy and Molecular Dynamics
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Updated
Mar 13, 2025 - Jupyter Notebook
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force-prediction
Here are 2 public repositories matching this topic...
FPBench: application-oriented error decomposition for foundation potentials. Force prediction, phase stability and ordering, ion migration by NEB.
benchmark convex-hull materials-science nudged-elastic-band atomistic-modelling mlips force-prediction machine-learning-interatomic-potentials mlip phase-stability foundation-potentials elemental-ordering ion-migration
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Updated
Sep 8, 2026 - Jupyter Notebook
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