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Published February 28, 2024 | Version 2.2.1
Software Open

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

Creators

  • 1. Chalmers University of Technology, Gothenburg, Sweden
  • 2. ROR icon Chalmers University of Technology
  • 3. ROR icon Bohai University

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.

Files

calorine-2.2.1.zip

Files (2.3 MB)

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md5:c2c0a7fdb24a97ecc7bf90782ad633c5
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Additional details

Related works

Is supplement to
Software documentation: https://calorine.materialsmodeling.org (URL)
Software: https://gitlab.com/materials-modeling/calorine/-/releases/2.2 (URL)