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A Python library for building and sampling NEP models via GPUMD simulations.

Project description

calorine is a Python package for running and analyzing molecular dynamics (MD) simulations via GPUMD. It also provides functionality for constructing and sampling neuroevolution potentials (NEPs) via GPUMD. The full documentation can be found at

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calorine-2.0.tar.gz (3.2 MB view hashes)

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