ExaMol¶

ExaMol combines AI, quantum chemistry, and supercomputers to design molecules as fast as possible.

Build an ExaMol application by defining the properties to be optimized, the AI models and optimization strategy, and computation resources as a Python object.

Once defined, execute by calling it from the command line:

examol run examples/redoxmers/spec.py:spec

Begin with our Quickstart to learn how to create the specification file then continue with the following section about the components of an ExaMol application before finding the components needed for your application in the API documentation.

Source Code: https://github.com/exalearn/ExaMol