Datasets:

RGPalgrave
/

topg-decoration-library

Tags:

materials-science

crystallography

crystal-structure-prediction

License:

Dataset card Data Studio Files Files and versions

topg-decoration-library

836 MB

Ctrl+K

Ctrl+K

1 contributor

History: 14 commits

RGPalgrave's picture

Add bond-length-ratio atlas

efda14e verified about 1 month ago

.gitattributes

3 kB
Add single-metal frameworks: library_all (166,502) + pairs_all (231,914) about 1 month ago
README.md

8.85 kB
High-multiplicity revision: 166,502 frameworks, cubic 0.92% -> 9.5% (spinel/pyrochlore/garnet now present) about 1 month ago
library_1m.jsonl

31 MB
xet

Deduplicate (65% duplicate CIFs removed), add uid join key, add screens.jsonl about 2 months ago
library_2m3m.jsonl

244 MB
xet

High-multiplicity revision: 166,502 frameworks, cubic 0.92% -> 9.5% (spinel/pyrochlore/garnet now present) about 1 month ago
library_all.jsonl

274 MB
xet

Add single-metal frameworks: library_all (166,502) + pairs_all (231,914) about 1 month ago
master_index_1m.jsonl

8.53 MB
xet

High-multiplicity revision: 166,502 frameworks, cubic 0.92% -> 9.5% (spinel/pyrochlore/garnet now present) about 1 month ago
master_index_2m3m.jsonl

93.1 MB
xet

High-multiplicity revision: 166,502 frameworks, cubic 0.92% -> 9.5% (spinel/pyrochlore/garnet now present) about 1 month ago
pairs_2m3m.jsonl

48.1 MB
xet

High-multiplicity revision: 166,502 frameworks, cubic 0.92% -> 9.5% (spinel/pyrochlore/garnet now present) about 1 month ago
pairs_all.jsonl

56.4 MB
xet

pairs: add physicality class so cuprite-type is not filtered as a chain about 1 month ago
propose_index_slim.json.gz

4.53 MB
xet

Add slim proposer index for the structure-proposer Space about 1 month ago
ratio_atlas.json

21.3 kB
Add bond-length-ratio atlas about 1 month ago
screens.jsonl

23.9 MB
xet

High-multiplicity revision: 166,502 frameworks, cubic 0.92% -> 9.5% (spinel/pyrochlore/garnet now present) about 1 month ago
shape_index_1m.jsonl

7.02 MB
Gap-fill update: +1:1 rocksalt (2m/3m) +2:1 metal-rich (1m); 1m 38k, 2m/3m 142k frameworks about 2 months ago
shape_index_2m3m.jsonl

45.2 MB
xet

Gap-fill update: +1:1 rocksalt (2m/3m) +2:1 metal-rich (1m); 1m 38k, 2m/3m 142k frameworks about 2 months ago