/Models-of-Structure-Prediction

This is a repository of the ML models related to structure prediction.

Primary LanguageJupyter Notebook

Models-of-Structure-Prediction

This is a repository of the models and algorithms related to structure prediction.

My collaborator and I are going to establish some simple models to achieve our goals in the following two aspects.

  1. Once a certain structure is given, the value of its total potential energy can be predicted.

  2. Once several structures with respect to a specific kind of molecular or crystal are generated, we can calculate the global minimal energy and consequently demonstrate the corresponding stable structure.