#MOLFLOW

molflow is a unified framework for molecular dynamics simulation data intelligence and machine learning. To achieve this goal, it provides:

• An abstract device layer consists of molecular simulation devices which encapsulate MD and QM simulation tools.
• A device flow layer modeling higher algorithms as device object flow and DAG.
• An algorithm layer to do data analysis and machine learning with MD/QM data.
• A workflow layer that seamlessly integrates data processing, model training, and hyperparameter tuning.

Please check INSTALLATION.md

Please check DEPLOYMENT.md

Please check CONTRIBUTING.md

Non-release versions of molflow are prohibited to use in any production environment due to possible bugs, glitches, lack of functionality, security issues or other problems.