Published January 24, 2026
| Version 3.3
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.
Chalmers University of Technology
-
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-3.3.zip
Files
(10.8 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:40dbaf105603c5088000598a66fccaec
|
10.8 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/ (URL)
Software
- Repository URL
- https://gitlab.com/materials-modeling/calorine/
- Programming language
- Python
- Development Status
- Active