BOTNet Family
7 datasets | 2,363 total configurations
Overview
Total Downloads
200
Total Configurations
2,363
Unique Elements
3
Property Types
2
Methods Used
1
Software Packages
1
Elements Included
3 Elements
Calculated Properties
2 Property Types
Methods
1 Methods
Software
1 Software
Member Datasets
7 Datasets
| Dataset Name | Downloads | Configurations | Elements | Properties | Links |
|---|---|---|---|---|---|
|
BOTnet_ACAC_2022_Dihedral_scan
Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular...
|
25 | 45 | 3 | 1 | View DOI |
|
BOTnet_ACAC_2022_H_transfer
NEB path of proton transfer reaction between the two forms of acetylacetone. Acetylacetone dataset generated from a long...
|
28 | 15 | 3 | 1 | View DOI |
|
BOTnet_ACAC_2022_isolated
Energies of the isolated atoms evalauted at the reference DFT settings. Acetylacetone dataset generated from a long mole...
|
43 | 3 | 3 | 1 | View DOI |
|
BOTnet_ACAC_2022_test_300K_MD
Test set of decorrelated geometries sampled from 300 K xTB MD. Acetylacetone dataset generated from a long molecular dyn...
|
29 | 650 | 3 | 2 | View DOI |
|
BOTnet_ACAC_2022_test_600K_MD
Test set of decorrelated geometries sampled from 600 K xTB MD. Acetylacetone dataset generated from a long molecular dyn...
|
24 | 650 | 3 | 2 | View DOI |
|
BOTnet_ACAC_2022_train_300K_MD
500 decorrelated geometries sampled from 300 K xTB MD run. Acetylacetone dataset generated from a long molecular dynamic...
|
27 | 500 | 3 | 2 | View DOI |
|
BOTnet_ACAC_2022_train_600K_MD
500 decorrelated geometries sampled from 600 K xTB MD run. Acetylacetone dataset generated from a long molecular dynamic...
|
24 | 500 | 3 | 2 | View DOI |