A Python library for building and sampling NEP models via GPUMD simulations.
Project description
calorine is a Python library for constructing and sampling neuroevolution potentials (NEPs) via GPUMD. It provides ASE calculators, IO functions for reading and writing GPUMD input and output files, as well as a Python interface that allows inspection NEP models. The documentation can be found at https://calorine.materialsmodeling.org/.
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