Published May 23, 2025
| Version 3.1
Software
Open
calorine - A Python library for building and sampling NEP models via the GPUMD package
Creators
- 1. Chalmers University of Technology, Gothenburg, Sweden
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2.
Chalmers University of Technology
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3.
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-3.1.zip
Files
(3.0 MB)
| Name | Size | Download all |
|---|---|---|
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md5:c161af9b3c74ea4a9fc23ac2585e0db7
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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/3.0 (URL)
Software
- Repository URL
- https://gitlab.com/materials-modeling/calorine/
- Programming language
- Python
- Development Status
- Active