Chig-AIMD Family

6 datasets | 4.0M total configurations

Overview

Total Downloads

674

Total Configurations

4.0M

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 (6 datasets) Atomic Forces (6 datasets)

Methods

1 Methods

DFT-M06-2X

Software

1 Software

ORCA 4.2.1

Member Datasets

6 Datasets

Format:

	Dataset Name	Downloads	Configurations	Elements	Properties	Links
	Chig-AIMD_random_test Test configurations from the 'random' split of Chig-AIMD. This dataset covers the conformational space of chignolin with...	136	198,983	4	2	View DOI
	Chig-AIMD_random_train Training configurations from the 'random' split of Chig-AIMD. This dataset covers the conformational space of chignolin ...	168	1,592,677	4	2	View DOI
	Chig-AIMD_random_val Validation configurations from the 'random' split of Chig-AIMD. This dataset covers the conformational space of chignoli...	58	198,985	4	2	View DOI
	Chig-AIMD_scaffold_test Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin wi...	68	198,977	4	2	View DOI
	Chig-AIMD_scaffold_train Training configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignoli...	184	1,592,662	4	2	View DOI
	Chig-AIMD_scaffold_val Validation configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chigno...	60	198,978	4	2	View DOI