gpwolfe commited on
Commit
39e9cc0
·
verified ·
1 Parent(s): efbb0a8

Add JARVIS_2DMatPedia files

Browse files
Files changed (3) hide show
  1. README.md +55 -0
  2. co/co_0.parquet +3 -0
  3. ds.parquet +3 -0
README.md ADDED
@@ -0,0 +1,55 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ---
2
+ configs:
3
+ - config_name: default
4
+ data_files: "co/*.parquet"
5
+ - config_name: info
6
+ data_files: "ds.parquet"
7
+ license: cc-by-4.0
8
+ tags:
9
+ - molecular dynamics
10
+ - mlip
11
+ - interatomic potential
12
+ pretty_name: JARVIS 2DMatPedia
13
+ ---
14
+ ### <details><summary>Cite this dataset </summary>Zhou, J., Shen, L., Costa, M. D., Persson, K. A., Huck, S. P. O. "., Lu, Y., Ma, X., Chen, Y., Tang, H., and Feng, Y. P. _JARVIS 2DMatPedia_. ColabFit, 2023. https://doi.org/10.60732/a2df077f</details>
15
+ #### This dataset has been curated and formatted for the ColabFit Exchange
16
+ #### This dataset is also available on the ColabFit Exchange:
17
+ https://materials.colabfit.org/id/DS_hdv6si8yu2mv_0
18
+ #### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
19
+ https://materials.colabfit.org
20
+ <br><hr>
21
+ # Dataset Name
22
+ JARVIS 2DMatPedia
23
+ ### Description
24
+ The JARVIS-2DMatPedia dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This subset contains configurations with 2D materials from the 2DMatPedia database, generated through two methods: a top-down exfoliation approach, using structures of bulk materials from the Materials Project database; and a bottom-up approach, replacing each element in a 2D material with another from the same group (according to column number). JARVIS is a set of tools and datasets built to meet current materials design challenges.
25
+ ### Dataset authors
26
+ Jun Zhou, Lei Shen, Miguel Dias Costa, Kristin A. Persson, Shyue Ping Ong", "Patrick Huck, Yunhao Lu, Xiaoyang Ma, Yiming Chen, Hanmei Tang, Yuan Ping Feng
27
+ ### Publication
28
+ https://doi.org/10.1038/s41597-019-0097-3
29
+ ### Original data link
30
+ https://ndownloader.figshare.com/files/26789006
31
+ ### License
32
+ CC-BY-4.0
33
+ ### Number of unique molecular configurations
34
+ 6351
35
+ ### Number of atoms
36
+ 66295
37
+ ### Elements included
38
+ Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co, Cr, Cu, Dy, Er, Eu, F, Fe, Ga, Gd, Ge, H, Hf, Hg, Ho, I, In, Ir, K, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Nd, Ni, Np, O, Os, P, Pa, Pb, Pd, Pr, Pt, Pu, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sm, Sn, Sr, Ta, Tb, Tc, Te, Th, Ti, Tl, Tm, U, V, W, Xe, Y, Yb, Zn, Zr
39
+ ### Properties included
40
+ energy, electronic band gap, cauchy stress
41
+ <br>
42
+ <hr>
43
+
44
+ # Usage
45
+ - `ds.parquet` : Aggregated dataset information.
46
+ - `co/` directory: Configuration rows each include a structure, calculated properties, and metadata.
47
+ - `cs/` directory : Configuration sets are subsets of configurations grouped by some common characteristic. If `cs/` does not exist, no configurations sets have been defined for this dataset.
48
+ - `cs_co_map/` directory : The mapping of configurations to configuration sets (if defined).
49
+ <br>
50
+ #### ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
51
+ - [Parquet parsing: example code](https://materials.colabfit.org/docs/how_to_use_parquet)
52
+ - [Dataset info schema](https://materials.colabfit.org/docs/dataset_schema)
53
+ - [Configuration schema](https://materials.colabfit.org/docs/configuration_schema)
54
+ - [Configuration set schema](https://materials.colabfit.org/docs/configuration_set_schema)
55
+ - [Configuration set to configuration mapping schema](https://materials.colabfit.org/docs/cs_co_mapping_schema)
co/co_0.parquet ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:8e8349c65a936c714ca229f2cea64e086cb08fe82c0490ad5d354899996c7c15
3
+ size 4221827
ds.parquet ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:1ed2ead3d1adbcdf16904d4e479ec953822ea86291119bc69fe5cbd127b64e89
3
+ size 19566