Datasets:

colabfit
/

PtNi_alloy_NPJ2022

property_id string	property_hash string	last_modified timestamp[us]	dataset_id string	multiplicity int32	software string	method string	energy float64	atomic_forces list	cauchy_stress list	cauchy_stress_volume_normalized bool	electronic_band_gap float64	electronic_band_gap_type string	formation_energy float64	adsorption_energy float64	atomization_energy float64	max_force_norm float64	mean_force_norm float64	energy_above_hull float64	configuration_id string	configuration_hash string	structure_hash string	cell list	positions list	pbc list	chemical_formula_hill string	chemical_formula_reduced string	chemical_formula_anonymous string	elements list	elements_ratios list	atomic_numbers list	nsites int32	nelements int32	dimension_types list	names list	labels list	property_metadata_path string	configuration_metadata_path string	hash string	configuration_metadata string	property_metadata string
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Cite this dataset
Han, S., Barcaro, G., Fortunelli, A., Lysgaard, S., Vegge, T., and Hansen, H. A. PtNi alloy NPJ2022. ColabFit, 2023. https://doi.org/10.60732/9d0ff0eb

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Dataset Name

PtNi alloy NPJ2022

Description

DFT dataset consisting of 6828 resampled Pt-Ni alloys used for training an NNP. The energy and forces of each structure in the resampled database are calculated using DFT. All reference DFT calculations for the training set of 6828 Pt-Ni alloy structures have been performed using the Vienna Ab initio Simulation Package (VASP) with the spin-polarized revised Perdew-Burke-Ernzerhof (rPBE) exchange-correlation functional.

Dataset authors

Shuang Han, Giovanni Barcaro, Alessandro Fortunelli, Steen Lysgaard, Tejs Vegge, Heine Anton Hansen

Publication

https://doi.org/10.1038/s41524-022-00807-6

Original data link

https://zenodo.org/record/5645281#.Y2CPkeTMJEa

License

CC-BY-4.0

Number of unique molecular configurations

6820

Number of atoms

1072856

Elements included

Ni, Pt

Properties included

energy, atomic forces

Usage

ds.parquet : Aggregated dataset information.
co/ directory: Configuration rows each include a structure, calculated properties, and metadata.
cs/ directory : Configuration sets are subsets of configurations grouped by some common characteristic. If cs/ does not exist, no configurations sets have been defined for this dataset.
cs_co_map/ directory : The mapping of configurations to configuration sets (if defined).

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