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principev's Projects

equistore icon equistore

Storage format for equivariant atomistic machine learning

pair_potentials icon pair_potentials

A tutorial on how to create LAMMPS-style pair potentials and use them in combination with GAP potentials to run MD simulations.

skmatter-ore icon skmatter-ore

Contains the data and notebooks required for creating figures found in the Scikit-Matter ORE paper

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