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Datasets:
foundry-ml
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wolverton_oxides_v1-1

Tasks:
Tabular Regression
Tabular Classification
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materials-science
chemistry
foundry-ml
scientific-data
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metadata
license: cc-by-4.0
task_categories:
  - tabular-regression
  - tabular-classification
tags:
  - materials-science
  - chemistry
  - foundry-ml
  - scientific-data
size_categories:
  - 1K<n<10K

High-throughput DFT calculations of formation energy, stability and oxygen vacancy formation energy of ABO3 perovskites

Dataset containing DFT-calculated formation energy and convex hull energies of 4914 perovskite oxides

Dataset Information

Fields

Field Role Description Units
formula input Material composition
atom a input Element on the A-site sublattice
atom b input Element on the B-site sublattice
lowest distortion input Structural category of perovskite structure type
e_form target DFT-calculated formation energy, relative to eleme eV/atom
e_hull target DFT-calculated convex hull energy eV/atom
mu_b input Magnetic moment of the relaxed structure Bohr magneton
vpa input Atomic volume of the relaxed structure Ang^3 per atom
gap pbe input DFT-PBE calculated band gap eV
a input Lattice constant of the a-axis Angstrom
b input Lattice constant of the b-axis Angstrom
c input Lattice constant of the c-axis Angstrom
alpha input Lattice alpha angle degrees
beta input Lattice beta angle degrees
gamma input Lattice gamma angle degrees
e_form oxygen target Oxygen vacancy formation energy eV

Splits

  • train: train

Usage

With Foundry-ML (recommended for materials science workflows) 

from foundry import Foundry

f = Foundry()
dataset = f.get_dataset("10.18126/h15n-7wu8")
X, y = dataset.get_as_dict()['train']

With HuggingFace Datasets 

from datasets import load_dataset

dataset = load_dataset("wolverton_oxides_v1.1")

Citation 

@misc{https://doi.org/10.18126/h15n-7wu8
doi = {10.18126/h15n-7wu8}
url = {https://doi.org/10.18126/h15n-7wu8}
author = {Emery, Antoine and Wolverton, Chris}
title = {High-throughput DFT calculations of formation energy, stability and oxygen vacancy formation energy of ABO3 perovskites}
keywords = {machine learning, foundry}
publisher = {Materials Data Facility}
year = {root=2022}}

License

CC-BY 4.0

This dataset was exported from Foundry-ML, a platform for materials science datasets.