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Atomistic Simulations

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mir-group/nequip

NequIP is a code for building E(3)-equivariant interatomic potentials

Related topics

pytorch 1 materials-science 1 interatomic-potentials 1 machine-learning 1 atomistic-simulations 1 force-fields 1 computational-chemistry 1 drug-discovery 1 deep-learning 1 molecular-dynamics 1

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