MD_benchmarks Family

3 datasets | 640K total configurations

Overview

Total Downloads

103

Total Configurations

640K

Unique Elements

3

Property Types

2

Methods Used

1

Software Packages

1

Elements Included

3 Elements
C H O

Calculated Properties

2 Property Types
Energy (1 datasets) Atomic Forces (1 datasets)

Methods

1 Methods
DFT-PBE+TS

Software

1 Software
FHI-aims

Member Datasets

3 Datasets
Dataset Name Downloads Configurations Elements Properties Links
ISO17_NC_2017
129 molecules of composition C7O2H10 from the QM9 dataset with 5000 conformational geometries apiece. Molecular dynamics...
 103 640,791 3 2 View DOI