conformer-benchmark

Data and scripts for "Assessing Conformer Energies using Electronic Structure and Machine Learning Methods" Int. J. Quantum Chem. (2020) special issue "Python in Chemistry" / Article of the Future

https://doi.org/10.1002/qua.26381

The repository is intended to be a 'living benchmark' to include new methods not considered in the paper. Please consider submitting new methods / data via Pull Request.