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
-
1.
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
Files
Files
(16.4 GB)
| Name | Size | Actions |
|---|---|---|
|
md5:2337106a083654e235f6d76632545bd3
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16.4 GB | Download |
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
Additional details
- CALTECHDATA_ID
- 1177
- :unav FA9550-17-1-0102
- AFOSR
- :unav DEAC02-05CH11231
- DOE
- 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)