discrepencies_and_error_metrics_NPJ_2023 Family

5 datasets | 686 total configurations

Overview

Total Downloads

166

Total Configurations

686

Unique Elements

1

Property Types

2

Methods Used

1

Software Packages

1

Elements Included

1 Elements

Si

Calculated Properties

2 Property Types

Energy (5 datasets) Atomic Forces (5 datasets)

Methods

1 Methods

DFT-PBE

Software

1 Software

VASP 5.4.4

Member Datasets

5 Datasets

Format:

	Dataset Name	Downloads	Configurations	Elements	Properties	Links
	discrepencies_and_error_metrics_NPJ_2023_enhanced_validation_set Structures from discrepencies_and_error_metrics_NPJ_2023 validation set, enhanced by inclusion of rare events. The full ...	27	50	1	2	View DOI
	discrepencies_and_error_metrics_NPJ_2023_interstitial_enhanced_training_set Structures from discrepencies_and_error_metrics_NPJ_2023 training set, enhanced by inclusion of interstitials. The full ...	28	218	1	2	View DOI
	discrepencies_and_error_metrics_NPJ_2023_interstitial_re_testing_set Structures from discrepencies_and_error_metrics_NPJ_2023 test set; these include an interstitial. The full discrepencies...	54	100	1	2	View DOI
	discrepencies_and_error_metrics_NPJ_2023_vacancy_enhanced_training_set Structures from discrepencies_and_error_metrics_NPJ_2023 training set; includes some structures with vacancies. The full...	28	218	1	2	View DOI
	discrepencies_and_error_metrics_NPJ_2023_vacancy_re_testing_set Structures from discrepencies_and_error_metrics_NPJ_2023 test set; these include a single migrating vacancy. The full di...	29	100	1	2	View DOI