3BPA Family

9 datasets | 14.0K total configurations

Overview

Total Downloads

274

Total Configurations

14.0K

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 (9 datasets) Atomic Forces (8 datasets)

Methods

1 Methods

DFT-ωB97X

Software

1 Software

ORCA

Member Datasets

9 Datasets

Dataset Name	Downloads	Configurations	Elements	Properties	Links
3BPA_isolated_atoms Reference C, H, O, and N atoms from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) forc...	39	4	4	1	View DOI
3BPA_test_1200K Test configurations with MD simulations performed at 1200K from 3BPA, used to showcase the performance of linear atomic ...	33	2,139	4	2	View DOI
3BPA_test_300K Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic c...	25	1,669	4	2	View DOI
3BPA_test_600K Test configurations with MD simulations performed at 600K from 3BPA, used to showcase the performance of linear atomic c...	22	2,138	4	2	View DOI
3BPA_test_dih_beta120 Test configurations with fixed value for dihedral beta in alpha-gamma plane of 120 degreesfrom 3BPA dataset. Used to sh...	29	2,347	4	2	View DOI
3BPA_test_dih_beta150 Test configurations with fixed value for dihedral beta in alpha-gamma plane of 150 degreesfrom 3BPA dataset. Used to sh...	45	2,350	4	2	View DOI
3BPA_test_dih_beta180 Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to sh...	29	2,350	4	2	View DOI
3BPA_train_300K Training configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atom...	26	500	4	2	View DOI
3BPA_train_mixed Training configurations with MD simulation performed at 300K, 600K and 1200K from 3BPA dataset, used to showcase the per...	26	500	4	2	View DOI