Name: sAlex train
License: CC-BY-4.0

Dataset

sAlex_train

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Download Dataset XYZ Files 4.6 GB

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Species content of dataset

Name :

sAlex_train

Authors :

Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Brandon M. Wood, Misko Dzamba, Meng Gao, Ammar Rizvi, C. Lawrence Zitnick, Zachary W. Ulissi

Description :

The training split of sAlex. sAlex is a subsample of the Alexandria dataset that was used to fine tune the OMat24 (Open Materials 2024) models. From the site: sAlex was created by removing structures matched in WBM and only sampling structure along a trajectory with an energy difference greater than 10 meV/atom.

DOI :

https://doi.org/10.60732/efbb7935 https://commons.datacite.org/doi.org/10.60732/efbb7935

Cite As :

Barroso-Luque, L., Shuaibi, M., Fu, X., Wood, B. M., Dzamba, M., Gao, M., Rizvi, A., Zitnick, C. L., and Ulissi, Z. W. "sAlex train." ColabFit, 2025. https://doi.org/10.60732/efbb7935.

ColabFit ID :

DS_gxjhn6vdjnxg_0

Extended ID :

sAlex_train__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_gxjhn6vdjnxg_0

Date Added :

2025-02-25

License :

CC-BY-4.0

Downloads :

104

Num. Configurations :

10,345,613

Num. Atoms :

106,888,622

Calculated Property Types :

atomic_forces cauchy_stress energy

Elements :

Ac (1.37%) Ag (1.19%) Al (1.24%) Ar (0.0%) As (0.79%) Au (1.56%) B (0.65%) Ba (0.89%) Be (0.43%) Bi (0.77%) Br (1.32%) C (0.59%) Ca (0.84%) Cd (1.3%) Ce (0.89%) Cl (1.58%) Co (0.95%) Cr (0.5%) Cs (0.65%) Cu (1.17%) Dy (1.77%) Er (1.67%) Eu (0.11%) F (1.95%) Fe (0.79%) Ga (1.34%) Gd (0.13%) Ge (0.86%) H (7.15%) He (0.0%) Hf (0.44%) Hg (1.7%) Ho (1.75%) I (0.99%) In (1.52%) Ir (0.94%) K (0.95%) Kr (0.0%) La (2.01%) Li (1.33%) Lu (0.12%) Mg (1.3%) Mn (0.85%) Mo (0.43%) N (1.34%) Na (0.93%) Nb (0.36%) Nd (1.81%) Ne (0.0%) Ni (1.31%) Np (0.49%) O (5.9%) Os (0.55%) P (0.9%) Pa (0.48%) Pb (1.07%) Pd (1.85%) Pm (1.96%) Pr (1.81%) Pt (1.6%) Pu (0.96%) Rb (0.77%) Re (0.38%) Rh (1.41%) Ru (0.9%) S (2.16%) Sb (0.89%) Sc (1.14%) Se (1.97%) Si (0.91%) Sm (1.77%) Sn (1.05%) Sr (0.8%) Ta (0.43%) Tb (1.83%) Tc (0.51%) Te (1.57%) Th (0.8%) Ti (0.55%) Tl (1.52%) Tm (1.7%) U (0.34%) V (0.47%) W (0.36%) Xe (0.0%) Y (1.75%) Yb (0.01%) Zn (1.26%) Zr (0.66%)

Methods :

DFT-PBE+U

Software :

VASP

Publication Link :

https://doi.org/10.48550/arXiv.2410.12771

Data Source Link :

https://fair-chem.github.io/inorganic_materials/datasets/omat24.html

Spec File :

colabfitspec.json

Configuration Sets by Name :

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