sGDML Family

18 datasets | 281K total configurations

Overview

Total Downloads

691

Total Configurations

281K

Unique Elements

Property Types

Methods Used

Software Packages

Datasets from the Symmetric Gradient Domain Machine Learning (sGDML) database (https://www.sgdml.org/). Includes MD22 datasets calculated at DFT levels of theory as well as datasets calculated at CCSD levels of theory.

Elements Included

4 Elements

C H N O

Calculated Properties

2 Property Types

Energy (18 datasets) Atomic Forces (18 datasets)

Methods

4 Methods

CCSD CCSD(T) DFT-PBE+MBE DFT-PBE+TS

Software

2 Software

FHI-aims Psi4

Member Datasets

18 Datasets

Format:

Dataset Name	Downloads	Configurations	Elements	Properties	Links
MD22_Ac_Ala3_NHMe Dataset containing MD trajectories of the 42-atom tetrapeptide Ac-Ala3-NHMe from the MD22 benchmark set. MD22 represents...	76	85,099	4	2	View DOI
MD22_AT_AT Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}	33	19,999	4	2	View DOI
MD22_AT_AT_CG_CG Dataset containing MD trajectories of AT-AT-CG-CG DNA base pairs from the MD22 benchmark set. MD22 represents a collecti...	103	10,153	4	2	View DOI
MD22_buckyball_catcher Dataset containing MD trajectories of the buckyball-catcher supramolecule from the MD22 benchmark set. MD22 represents a...	39	6,102	2	2	View DOI
MD22_DHA Dataset containing MD trajectories of DHA (docosahexaenoic acid) from the MD22 benchmark set. MD22 represents a collecti...	46	69,744	3	2	View DOI
MD22_double_walled_nanotube Dataset containing MD trajectories of the double-walled nanotube supramolecule from the MD22 benchmark set. MD22 represe...	47	5,032	2	2	View DOI
MD22_stachyose Dataset containing MD trajectories of the tetrasaccharide stachyose from the MD22 benchmark set. MD22 represents a colle...	37	27,272	3	2	View DOI
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 ...	26	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 ...	30	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...	25	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 ...	31	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...	24	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 ...	26	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