Published February 20, 2019 | Version 1.1
Dataset Open

Thermalized (350K) QM7b, GDB-13, water, and short alkane quantum chemistry dataset including MOB-ML features

Creators

  • 1. ROR icon California Institute of Technology
  • 2. Universität Basel

Description

MOB-ML features, HF energies, pair correlation energies, and geometries. Data are provided for water, a dataset of alkanes, the QM7b dataset, and a subset of GDB13. File updated 2019-09-04 to add missing energy.dat to qm7b_T folder

Other

Related Publication: A Universal Density Matrix Functional from Molecular Orbital-Based Machine Learning: Transferability across Organic Molecules Cheng, Lixue Caltech Welborn, Matthew Caltech Christensen, Anders S. Universität Basel Miller, Thomas F., III Caltech arXiv:1901.03309 2019-01-10 eng

Files

Files (16.4 GB)

Name Size
md5:2337106a083654e235f6d76632545bd3
16.4 GB Download

Additional details

Identifiers

CALTECHDATA_ID
1177

Related works

Is cited by
10.1021/acs.jpca.0c03886 (DOI)
10.1021/acs.jctc.0c00872 (DOI)
10.1038/s41467-020-17265-7 (DOI)
Is supplement to
arXiv:1901.03309 (arXiv)

Funding

AFOSR
:unav FA9550-17-1-0102
DOE
:unav DEAC02-05CH11231
The National Centre of Competence in Research (NCCR) Materials Revolution: Computational Design and Discovery of Novel Materials (MARVEL) of the Swiss National Science Foundation (SNSF)