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
ColabFit ID :
DS_sk8zwvk3qxur_0
Files :
colabfitspec.json
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.
Num. Configurations :
219,310
Num. Atoms :
1,711,271
Downloads :
16
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 :
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 :
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