Published June 13, 2026
| Version v3
Dataset
Open
Input files used for the tutorials of the calorine package
Description
This record contains input files that are used in the notebooks and examples included in the documentation of the calorine package.
These files have been compiled from several different sources as referenced in the tables below.
NEP models
| File | Source |
nep-PbTe.txt |
https://zenodo.org/records/10108287 |
nep-CsPbI3-SCAN.txt |
https://zenodo.org/records/8014365/files/nep-CsPbCl3-SCAN.txt |
nep-graphite-CX.txt |
https://zenodo.org/records/7811021/files/nep-C-CX.txt |
nep-dipole-PTAF.txt |
https://zenodo.org/records/10255268 |
Structures
| File | Source |
CsPbI3-cubic-Pm-3m.xyz |
https://zenodo.org/records/8014365/files/CsPbBr3-SCAN-cubic-Pm-3m.xyz |
CsPbI3-delta-Pnma.xyz |
https://zenodo.org/records/8014365/files/CsPbCl3-SCAN-delta-Pnma.xyz |
CsPbI3-orthorhombic-Pnma.xyz |
https://zenodo.org/records/8014365/files/CsPbBr3-SCAN-orthorhombic-Pnma.xyz |
CsPbI3-tetragonal-I4mcm.xyz |
https://zenodo.org/records/8014365/files/CsPbCl3-SCAN-tetragonal-I4mcm.xyz |
CsPbI3-tetragonal-P4mbm.xyz |
https://zenodo.org/records/8014365/files/CsPbBr3-SCAN-tetragonal-P4mbm.xyz |
graphite-prim.xyz |
n/a |
PTAF-monomer.xyz |
n/a |
Run data
water-ir.zip– MD runs for IR specturm of waterbarium-zirconate-susceptibility.zip– Training of TNEP models for susceptibility of BaZrO3barium-zirconate-raman.zip–MD runs for Ramans spectra of BaZrO3dpdt-BaTiO3-*.txt– Output files of `dump_dpdt` command from MD runs for BaTiO3 based on qNEP models
Files
barium-zirconate-raman.zip
Files
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Additional details
Related works
- Is derived from
- Software: 10.5281/zenodo.995666 (DOI)
- Dataset: 10.5281/zenodo.8014365 (DOI)
- Dataset: 10.5281/zenodo.7811021 (DOI)
- Dataset: 10.5281/zenodo.10255268 (DOI)
- Is supplement to
- Software: 10.5281/zenodo.7919206 (DOI)
Software
- Repository URL
- https://gitlab.com/materials-modeling/calorine/
- Programming language
- Python
- Development Status
- Active