Dataset

Finding_new_crystal_compounds_using_chemical_similarity


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Name Finding_new_crystal_compounds_using_chemical_similarity
Extended ID Finding_new_crystal_compounds_using_chemical_similarity__Wang-Botti-Marques__DS_sk8zwvk3qxur_0
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).
Authors Hai-Chen Wang
Silvana Botti
Miguel A. L. Marques
DOI None
https://commons.datacite.org/doi.org/None
https://doi.datacite.org/dois/None
https://doi.org/None

Cite as: Wang, H., Botti, S., and Marques, M. A. L. "Finding new crystal compounds using chemical similarity." ColabFit, 2025. https://doi.org/None.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
electronic_band_gap
energy
energy_above_hull
formation_energy
Elements
Ac (0.1%)
Ag (0.81%)
Al (2.8%)
As (1.44%)
Au (1.37%)
B (1.1%)
Ba (1.02%)
Be (0.11%)
Bi (0.68%)
Br (1.16%)
C (0.71%)
Ca (1.08%)
Cd (0.92%)
Ce (0.82%)
Cl (1.32%)
Co (1.93%)
Cr (0.83%)
Cs (0.71%)
Cu (2.12%)
Dy (0.91%)
Er (0.87%)
Eu (0.55%)
F (2.55%)
Fe (2.32%)
Ga (2.28%)
Gd (0.5%)
Ge (2.45%)
H (1.14%)
Hf (0.76%)
Hg (0.51%)
Ho (0.88%)
I (0.85%)
In (2.26%)
Ir (1.37%)
K (0.93%)
La (0.93%)
Li (0.74%)
Lu (0.66%)
Mg (1.26%)
Mn (1.74%)
Mo (0.21%)
N (1.42%)
Na (0.72%)
Nb (0.68%)
Nd (0.84%)
Ni (2.36%)
Np (0.53%)
O (7.58%)
Os (0.71%)
P (1.3%)
Pa (0.2%)
Pb (1.03%)
Pd (1.88%)
Pm (0.07%)
Pr (0.85%)
Pt (1.89%)
Pu (0.69%)
Rb (0.86%)
Re (0.2%)
Rh (1.9%)
Ru (1.27%)
S (2.19%)
Sb (1.08%)
Sc (0.92%)
Se (2.14%)
Si (2.36%)
Sm (0.85%)
Sn (2.19%)
Sr (1.1%)
Ta (0.57%)
Tb (0.94%)
Tc (0.09%)
Te (1.47%)
Th (0.88%)
Ti (0.79%)
Tl (0.87%)
Tm (0.94%)
U (0.72%)
V (0.55%)
W (0.19%)
Xe (0.0%)
Y (0.97%)
Yb (0.99%)
Zn (1.62%)
Zr (0.92%)
Number of Configurations 219,310
Number of Atoms 1,711,271
Publication Link https://doi.org/10.1038/s41524-020-00481-6
Data Source Link https://alexandria.icams.rub.de/
Configuration Sets by Name
Configuration Sets by ID
ColabFit ID DS_sk8zwvk3qxur_0
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Files colabfitspec.json

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