A Python library for building and sampling NEP models via the GPUMD package

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  • License: Mozilla Public License 2.0 (MPL 2.0) (Mozilla Public License 2.0 (MPL 2.0))
  • Author: calorine developer group
  • Requires: Python >=3.8
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calorine is a Python package for running and analyzing molecular dynamics (MD) simulations via GPUMD. It also provides functionality for constructing and sampling neuroevolution potential (NEP) models via GPUMD. The full documentation can be found at https://calorine.materialsmodeling.org/.

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  • License: Mozilla Public License 2.0 (MPL 2.0) (Mozilla Public License 2.0 (MPL 2.0))
  • Author: calorine developer group
  • Requires: Python >=3.8
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3.0

2.3.1

2.3

2.2.1

2.2

2.1

2.0

1.7

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1.3

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1.1

1.0

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