QM Family

2 datasets | 99.2K total configurations

Overview

Total Downloads

57

Total Configurations

99.2K

Unique Elements

6

Property Types

2

Methods Used

3

Software Packages

2

Elements Included

6 Elements
C Cl H N O S

Calculated Properties

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

Methods

3 Methods
CCSD DFT-B3LYP DFT-PBE

Software

2 Software
ORCA Psi4

Member Datasets

2 Datasets
Dataset Name Downloads Configurations Elements Properties Links
QM7b_AlphaML
Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcas...
 29 7,255 6 1 View DOI
QM_hamiltonian_nature_2019
~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using...
 28 91,966 4 2 View DOI