Published June 11, 2026
| Version v2
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 |
Files
dpdt-BaTiO3-100K.txt
Files
(18.6 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:73b580f9232d6106f285bc7f18bac2d8
|
511 Bytes | Download |
|
md5:268222cc63759e9b53ea33d0bccf2200
|
1.3 kB | Download |
|
md5:8313e1029cd640af433d6e7aa2bf3f38
|
1.3 kB | Download |
|
md5:fffedddcf88e51805dcc858a16623e18
|
759 Bytes | Download |
|
md5:bdabb44cb07503197a5a83bb47522a82
|
786 Bytes | Download |
|
md5:e129973eb19eb6296b2d23fbfcb7f00b
|
6.1 MB | Preview Download |
|
md5:fe705c95fc2e04a6f14b8306880a4279
|
6.0 MB | Preview Download |
|
md5:38c5e52b1db011c58e427022fc3c0d85
|
6.0 MB | Preview Download |
|
md5:76a98ce37aa503552a23883c4054f64a
|
324 Bytes | Download |
|
md5:3a669b43ed8bfa8609ac37ebd0788134
|
52.6 kB | Preview Download |
|
md5:fff758a996956f7331f2cc1be396d4ae
|
44.1 kB | Preview Download |
|
md5:7104627c2ea7b8abcc9c58e548c3ba50
|
37.1 kB | Preview Download |
|
md5:0c8b74c09b1c677665ca22bd1d06aa40
|
381.2 kB | Preview Download |
|
md5:99355b4ef2aceaa6ce9ddaed68218f36
|
996 Bytes | Download |
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