sGDML Family

11 datasets | 57.9K total configurations

Overview

Total Downloads

300

Total Configurations

57.9K

Unique Elements

3

Property Types

2

Methods Used

3

Software Packages

2

Elements Included

3 Elements

C H O

Calculated Properties

2 Property Types

Energy (11 datasets) Atomic Forces (11 datasets)

Methods

3 Methods

CCSD CCSD(T) DFT-PBE+TS

Software

2 Software

FHI-aims Psi4

Member Datasets

11 Datasets

Dataset Name	Downloads	Configurations	Elements	Properties	Links
sGDML_Aspirin_ccsd_NC2018_test The test set of a train/test pair from the aspirin dataset from sGDML. To create the coupled cluster datasets, the data ...	23	500	3	2	View DOI
sGDML_Aspirin_ccsd_NC2018_train The train set of a train/test pair from the aspirin dataset from sGDML. To create the coupled cluster datasets, the data...	33	996	3	2	View DOI
sGDML_Benzene_ccsdt_NC2018_test The test set of a train/test pair from the benzene dataset from sGDML. To create the coupled cluster datasets, the data ...	27	500	2	2	View DOI
sGDML_Benzene_ccsdt_NC2018_train The train set of a train/test pair from the benzene dataset from sGDML. To create the coupled cluster datasets, the data...	24	999	2	2	View DOI
sGDML_Benzene_DFT_NC2018 The data used for training the DFT models were created running ab initio MD in the NVT ensemble using the Nosé-Hoover th...	32	49,862	2	2	View DOI
sGDML_Ethanol_ccsdt_NC2018_test The test set of a train/test pair from the ethanol dataset from sGDML. To create the coupled cluster datasets, the data ...	30	1,000	3	2	View DOI
sGDML_Ethanol_ccsdt_NC2018_train The train set of a train/test pair from the ethanol dataset from sGDML. To create the coupled cluster datasets, the data...	23	998	3	2	View DOI
sGDML_Malonaldehyde_ccsdt_NC2018_test The test set of a train/test pair from the malonaldehyde dataset from sGDML. To create the coupled cluster datasets, the...	31	500	3	2	View DOI
sGDML_Malonaldehyde_ccsdt_NC2018_train The train set of a train/test pair from the malonaldehyde dataset from sGDML. To create the coupled cluster datasets, th...	22	1,000	3	2	View DOI
sGDML_Toluene_ccsdt_NC2018_test The test set of a train/test pair from the toluene dataset from sGDML. To create the coupled cluster datasets, the data ...	25	501	2	2	View DOI
sGDML_Toluene_ccsdt_NC2018_train The train set of a train/test pair from the toluene dataset from sGDML. To create the coupled cluster datasets, the data...	30	997	2	2	View DOI