Dataset

Finding_new_crystal_compounds_using_chemical_similarity


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Species content of dataset


Name :
Finding_new_crystal_compounds_using_chemical_similarity
Authors :
Hai-Chen Wang, Silvana Botti, Miguel A. L. Marques
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).
DOI :
https://doi.org/10.60732/b9e7eedf https://commons.datacite.org/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.
ColabFit ID :
DS_sk8zwvk3qxur_0
Extended ID :
Finding_new_crystal_compounds_using_chemical_similarity__Wang-Botti-Marques__DS_sk8zwvk3qxur_0
Date Added :
2025-08-05
License :
CC-BY-4.0
Downloads :
28
Num. Configurations :
219,310
Num. Atoms :
1,711,271
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/
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
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