Dataset

Finding_new_crystal_compounds_using_chemical_similarity


Download Original Data Files 138.0 MB
Download Dataset Parquet Files 140.9 MB
Download Dataset XYZ Files 76.3 MB
Find on Hugging Face 🤗
Use in Dataset Builder

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 :
Dataset viewer powered by Hugging Face
Report an issue with this dataset

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.