COLL Family

3 datasets | 129K total configurations

Overview

Total Downloads

100

Total Configurations

129K

Unique Elements

3

Property Types

3

Methods Used

1

Software Packages

1

Elements Included

3 Elements
C H O

Calculated Properties

3 Property Types
Energy (2 datasets) Atomization Energy (2 datasets) Atomic Forces (2 datasets)

Methods

1 Methods
DFT-revPBE+D3

Software

1 Software
ORCA

Member Datasets

3 Datasets
Dataset Name Downloads Configurations Elements Properties Links
COLL_test
Test set from COLL. Consists of configurations taken from molecular collisions of different small organic molecules. Ene...
 24 9,480 3 3 View DOI
COLL_train
Training set from COLL. Consists of configurations taken from molecular collisions of different small organic molecules....
 76 119,965 3 3 View DOI