DFT_polymorphs_PNAS_2022 Family

18 datasets | 125K total configurations

Overview

Total Downloads

577

Total Configurations

125K

Unique Elements

4

Property Types

3

Methods Used

1

Software Packages

1

Elements Included

4 Elements

C H N O

Calculated Properties

3 Property Types

Energy (18 datasets) Atomic Forces (18 datasets) Cauchy Stress (12 datasets)

Methods

1 Methods

DFT-PBE+TS

Software

1 Software

Quantum ESPRESSO v6.3

Member Datasets

18 Datasets

Dataset Name	Downloads	Configurations	Elements	Properties	Links
DFT_polymorphs_PNAS_2022_PBE0_MBD_benzene_test Benzene test PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of...	26	200	2	2	View DOI
DFT_polymorphs_PNAS_2022_PBE0_MBD_benzene_train Benzene training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorph...	25	1,799	2	3	View DOI
DFT_polymorphs_PNAS_2022_PBE0_MBD_benzene_validation Benzene validation PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymor...	27	200	2	2	View DOI
DFT_polymorphs_PNAS_2022_PBE0_MBD_glycine_test Glycine test PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of...	33	200	4	2	View DOI
DFT_polymorphs_PNAS_2022_PBE0_MBD_glycine_train Glycine training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorph...	37	3,582	4	3	View DOI
DFT_polymorphs_PNAS_2022_PBE0_MBD_glycine_validation Glycine validation PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymor...	34	200	4	2	View DOI
DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test Succinic acid test PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymor...	45	200	3	2	View DOI
DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_train Succinic acid training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of pol...	31	1,800	3	3	View DOI
DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_validation Succinic acid validation PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of p...	31	200	3	2	View DOI
DFT_polymorphs_PNAS_2022_PBE_TS_benzene_test Benzene test PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of b...	29	1,000	2	3	View DOI
DFT_polymorphs_PNAS_2022_PBE_TS_benzene_train Benzene training PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs ...	50	54,990	2	3	View DOI
DFT_polymorphs_PNAS_2022_PBE_TS_benzene_validation Benzene validation PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorph...	27	1,000	2	3	View DOI
DFT_polymorphs_PNAS_2022_PBE_TS_glycine_test Glycine test PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of b...	32	500	4	3	View DOI
DFT_polymorphs_PNAS_2022_PBE_TS_glycine_train Glycine training PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs ...	35	29,067	4	3	View DOI
DFT_polymorphs_PNAS_2022_PBE_TS_glycine_validation Glycine validation PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorph...	26	500	4	3	View DOI
DFT_polymorphs_PNAS_2022_PBE_TS_succinic_acid_test Succinic acid test PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorph...	35	500	3	3	View DOI
DFT_polymorphs_PNAS_2022_PBE_TS_succinic_acid_train Succinic acid training PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polym...	29	29,211	3	3	View DOI
DFT_polymorphs_PNAS_2022_PBE_TS_succinic_acid_validation Succinic acid validation PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of pol...	25	500	3	3	View DOI