Dataset
Finding_new_crystal_compounds_using_chemical_similarity
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Species content of dataset
Name :
Finding_new_crystal_compounds_using_chemical_similarity
Extended ID :
ColabFit ID :
Files :
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 :
10.60732/b9e7eedf
https://commons.datacite.org/doi.org/10.60732/b9e7eedf
https://doi.datacite.org/dois/10.60732%2Fb9e7eedf
https://doi.org/10.60732/b9e7eedf
Cite as: Wang, H., Botti, S., and Marques, M. A. L. "Finding new crystal compounds using chemical similarity." ColabFit, 2025. https://doi.org/10.60732/b9e7eedf.
For other citation formats, see the DataCite Fabrica page for this dataset.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
219,310
Num. Atoms :
1,711,271
Downloads :
0
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%)
Methods :
DFT-PBE
Software :
VASP
Publication Link :
Data Source Link :
Configuration Sets by Name :
Configuration Sets by ID :
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: 10.60732/b9e7eedf
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%)
Methods:
DFT-PBE
Software:
VASP
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/
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