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colabfit/Finding_new_crystal_compounds_using_chemical_similarity

Cite this dataset Wang, H., Botti, S., and Marques, M. A. L. Finding new crystal compounds using chemical similarity. ColabFit, 2025. https://doi.org/10.60732/b9e7eedf This dataset has been curated and formatted for the ColabFit Exchange This dataset is also available on the ColabFit Exchange: https://materials.colabfit.org/id/DS_sk8zwvk3qxur_0 Visit the ColabFit Exchange to search additional datasets by author, description, element… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/Finding_new_crystal_compounds_using_chemical_similarity.

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Dataset Card

<details><summary>Cite this dataset </summary>Wang, H., Botti, S., and Marques, M. A. L. Finding new crystal compounds using chemical similarity. ColabFit, 2025. https://doi.org/10.60732/b9e7eedf</details>

This dataset has been curated and formatted for the ColabFit Exchange

This dataset is also available on the ColabFit Exchange:

https://materials.colabfit.org/id/DSsk8zwvk3qxur0

Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.

https://materials.colabfit.org <br><hr>

Dataset Name

Finding new crystal compounds using chemical similarity

Description

This is the dataset from npj Comp. Mater 7, 12 (2021), 'Predicting stable crystalline compounds using chemical similarity'. Stable crystal structure compositions of up to 12 atoms were gathered from the Materials Project database. These structures were mutated by replacing all of a given element with a similar element (see publication for details).

Dataset authors

Hai-Chen Wang, Silvana Botti, Miguel A. L. Marques

Publication

https://doi.org/10.1038/s41524-020-00481-6

Original data link

https://alexandria.icams.rub.de/

License

CC-BY-4.0

Number of unique molecular configurations

219310

Number of atoms

1711271

Elements included

Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co, Cr, Cs, 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, Pm, 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

Properties included

energy, energy above hull, formation energy, atomic forces, electronic band gap, cauchy stress <br> <hr>

Usage

—ds.parquet : Aggregated dataset information.
—co/ directory: Configuration rows each include a structure, calculated properties, and metadata.
—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.
—cs_co_map/ directory : The mapping of configurations to configuration sets (if defined). <br>