Chalmers University of Technology, Department of Physics, Division of Condensed Matter and Materials Theory

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Published June 15, 2026 | Version 3.4
Software Open

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

Authors/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-3.4.zip

Files (11.6 MB)

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md5:02a7382428f8ef283881a3f6ac70d2d7
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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/ (URL)

Software

Repository URL
https://gitlab.com/materials-modeling/calorine/
Programming language
Python
Development Status
Active