smanna789 commited on
Commit
558d7f1
·
verified ·
1 Parent(s): f0837ef

Upload README.md with huggingface_hub

Browse files
Files changed (1) hide show
  1. README.md +39 -0
README.md ADDED
@@ -0,0 +1,39 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ---
2
+ pretty_name: FORGE-269k (FORce and EnerGy nanoclusters)
3
+ license: cc-by-4.0
4
+ tags:
5
+ - materials-science
6
+ - nanoclusters
7
+ - dft
8
+ - vasp
9
+ - ase
10
+ task_categories:
11
+ - other
12
+ size_categories:
13
+ - 100K<n<1M
14
+ language:
15
+ - en
16
+ ---
17
+
18
+ # FORGE-269k — Unary and Binary Nanoclusters (DFT Energies & Forces, ASE DB)
19
+
20
+ Repo: `smanna789/FORGE-269k`
21
+
22
+ ## Files
23
+ - `clusters.db` — ASE database
24
+ - `index.csv` — optional index (if present)
25
+ - `logs/process.log`, `logs/bad_cases.csv` — optional diagnostics (if present)
26
+
27
+ ## Quickstart
28
+ ```python
29
+ from huggingface_hub import hf_hub_download
30
+ from ase.db import connect
31
+
32
+ repo = "smanna789/FORGE-269k"
33
+ db_path = hf_hub_download(repo, "clusters.db", repo_type="dataset")
34
+
35
+ with connect(db_path) as db:
36
+ print('rows:', db.count())
37
+ r = db.get(id=1)
38
+ print(r.formula, r.natoms, r.get("energy"))
39
+ ```