WS22 Family

10 datasets | 1.2M total configurations

Overview

Total Downloads

474

Total Configurations

1.2M

Unique Elements

4

Property Types

2

Methods Used

1

Software Packages

1

Elements Included

4 Elements

C H N O

Calculated Properties

2 Property Types

Energy (10 datasets) Atomic Forces (10 datasets)

Methods

1 Methods

DFT-PBE0

Software

1 Software

Gaussian 09

Member Datasets

10 Datasets

Format:

	Dataset Name	Downloads	Configurations	Elements	Properties	Links
	WS22_acrolein Configurations of acrolein from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate...	30	119,993	3	2	View DOI
	WS22_alanine Configurations of alanine from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate ...	34	119,991	4	2	View DOI
	WS22_dmabn Configurations of dmabn from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1....	46	119,994	3	2	View DOI
	WS22_nitrophenol Configurations of nitrophenol from WS22. The WS22 database combines Wigner sampling with geometry interpolation to gener...	72	119,995	4	2	View DOI
	WS22_o-hbdi Configurations of o-hbdi from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1...	32	119,995	4	2	View DOI
	WS22_sma Configurations of sma from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18...	112	120,028	4	2	View DOI
	WS22_thymine Configurations of o-hbdi from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1...	29	119,988	4	2	View DOI
	WS22_toluene Configurations of toluene from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate ...	34	99,995	2	2	View DOI
	WS22_urea Configurations of urea from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.1...	49	119,992	4	2	View DOI
	WS22_urocanic Configurations of urocanic from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate...	36	119,986	4	2	View DOI