Transition1x Family

3 datasets | 518K total configurations

Overview

Total Downloads

139

Total Configurations

518K

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 (3 datasets) Atomic Forces (3 datasets)

Methods

1 Methods
DFT-ωB97X

Software

1 Software
ORCA 5.0.2

Member Datasets

3 Datasets
Dataset Name Downloads Configurations Elements Properties Links
Transition1x-test
The test split of the Transition1x dataset. Transition1x is a benchmark dataset containing 9.6 million Density Functiona...
52 190,261 4 2
Transition1x-validation
The validation split of the Transition1x dataset. Transition1x is a benchmark dataset containing 9.6 million Density Fun...
49 264,972 4 2
Transition1x_train
The training split of the Transition1x dataset. Transition1x is a benchmark dataset containing 9.6 million Density Funct...
38 62,988 4 2