Published September 15, 2023
| Version 2.0
Software
Open
calorine - A python tool box for GPUMD simulations
Authors/Creators
- 1. Chalmers University of Technology, Gothenburg, Sweden
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-2.0.zip
Files
(2.1 MB)
| Name | Size | Download all |
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md5:253e963e7f24663d3da8aae6b1aec479
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2.1 MB | Preview Download |
Additional details
Related works
- Is supplement to
- Software documentation: https://calorine.materialsmodeling.org (URL)
- Software: https://gitlab.com/materials-modeling/calorine/-/releases/2.0 (URL)