The OpenFF Evaluator is a scalable framework for the automated estimation of physical property data sets from molecular simulation and molecular simulation data.
See the documentation for more information.
The best place to get acquainted with the framework is through the mini-tutorial series.
- Tutorial 01 - Loading Data Sets
- Tutorial 02 - Estimating Data Sets
- Tutorial 03 - Analysing Data Sets
To install the OpenFF Evaluator from conda, simply run
conda install -c conda-forge openff-evaluator
MIT. See the License File for more information.
Copyright (c) 2019, Open Force Field Consortium
Project structure based on the Computational Molecular Science Python Cookiecutter.