Optimize force field parameters against QC data using pytorch.
Warning: This code is currently experimental and under active development. If you are using this code, be aware that it is not guaranteed to provide the correct results, and the API can change without notice.
The package and its dependencies can be installed into a new conda environment using the conda package manager:
conda env create --name descent --file devtools/conda-envs/meta.yamlExamples for using this framework can be found in the examples directory.
Copyright (c) 2021, Simon Boothroyd