Hugging Face
Models
Datasets
Spaces
Buckets
new
Docs
Enterprise
Pricing
Website
Tasks
HuggingChat
Collections
Languages
Organizations
Community
Blog
Posts
Daily Papers
Hardware
Learn
Discord
Forum
GitHub
Solutions
Team & Enterprise
Hugging Face PRO
Enterprise Support
Inference Providers
Inference Endpoints
Storage Buckets
Log In
Sign Up
Edit Datasets filters
Main
Tasks
Libraries
Languages
Licenses
Other
1
Reset Other
content-classification
Synthetic
art
code
medical
finance
legal
biology
chemistry
agent
climate
music
Apply filters
Datasets
55
Full-text search
Edit filters
Sort: Trending
Active filters:
dft
Clear all
liuganghuggingface/moldata-qmugs_summary
Viewer
•
Updated
4 days ago
•
1.99M
•
25
•
1
liuganghuggingface/moldata-qm7_structures
Viewer
•
Updated
4 days ago
•
1
•
25
•
1
liuganghuggingface/moldata-qm7b
Viewer
•
Updated
4 days ago
•
1
•
25
•
1
liuganghuggingface/moldata-simpoly_polydata
Viewer
•
Updated
4 days ago
•
242k
•
40
•
1
liuganghuggingface/moldata-bde_db2
Viewer
•
Updated
4 days ago
•
835k
•
36
•
1
jorgemunozl/li_f_uq_splits_v2
Updated
3 days ago
•
9
•
1
LeMaterial/LeMat-Rho
Viewer
•
Updated
6 days ago
•
138k
•
1.43k
•
3
cgeorgiaw/WyFormer-Symmetric-Crystals
Preview
•
Updated
Aug 6, 2025
•
71
•
3
0xnu/uk-psv
Viewer
•
Updated
Aug 26, 2025
•
177
•
14
0xnu/uk-hgv
Viewer
•
Updated
Aug 26, 2025
•
189
•
18
•
1
0xnu/uk-cars-passenger-vehicles-motorcycles
Viewer
•
Updated
Aug 27, 2025
•
972
•
44
SandboxAQ/aqcat25-dataset
Viewer
•
Updated
Oct 30, 2025
•
11.1M
•
128
•
38
smanna789/FORGE-269k
Updated
Sep 8, 2025
•
16
entropy4energy/S4E-MatForge
Updated
Dec 10, 2025
•
197
yinliang22/oer_dataset
Updated
Jun 22
•
9
•
3
thor1/Alexandria
Viewer
•
Updated
Feb 27
•
2.62M
•
36
SandboxAQ/aqvolt26-dataset-subset
Viewer
•
Updated
Apr 7
•
457
•
39
confsubanon/OMol-Descriptors-4M
Updated
29 days ago
•
293
patonlab/trip50
Viewer
•
Updated
May 7
•
237
•
63
dtsdts/multifidelity-dft-deltas
Viewer
•
Updated
Sep 8
•
50.1k
•
80
bshepp/rl-surrogate-dft-gap
Viewer
•
Updated
May 24
•
818
•
40
Mahpe/polyanion-sodium-cathode-dft
Viewer
•
Updated
Jun 12
•
4
•
469
JawLeighy/GoldDIGR
Preview
•
Updated
Jun 28
•
39
JawLeighy/GoldDIGR-calculation-intermediates
Preview
•
Updated
Jul 6
•
117
thermoatoms/CuAu
Viewer
•
Updated
Jul 25
•
96.1k
•
41
Scandium-Labs/Scandium-Dataset
Viewer
•
Updated
Aug 7
•
267k
•
1.45k
•
2
Scandiumlabs/Scandium-Dataset
Updated
Jul 25
•
965
•
1
jhaens/solidacid-0_model_dataset
Updated
24 days ago
•
144
Seanmonami/omol25-hydroformylation-matched
Updated
Sep 3
•
6
KronosFE/kronos-2026-2-38-mlip-discovery-pipeline
Updated
Aug 28
•
49
Previous
1
2
Next