https://github.com/ghutchis/conformer-benchmark
Data and scripts for comprehensive benchmark of conformer relative energies
https://github.com/ghutchis/conformer-benchmark
chemistry conformers density-functional-theory machine-learning quantum-mechanics thermochemistry
Last synced: 3 months ago
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Data and scripts for comprehensive benchmark of conformer relative energies
- Host: GitHub
- URL: https://github.com/ghutchis/conformer-benchmark
- Owner: ghutchis
- License: mit
- Created: 2020-01-24T13:23:37.000Z (over 5 years ago)
- Default Branch: master
- Last Pushed: 2020-07-09T18:20:25.000Z (almost 5 years ago)
- Last Synced: 2025-03-19T21:50:59.008Z (3 months ago)
- Topics: chemistry, conformers, density-functional-theory, machine-learning, quantum-mechanics, thermochemistry
- Language: HTML
- Homepage: https://doi.org/10.1002/qua.26381
- Size: 42.3 MB
- Stars: 23
- Watchers: 5
- Forks: 4
- Open Issues: 1