All notable changes to this project will be documented in this file.
- Added crystal visualization by ASE.
- Added implementation Atomization energy and Equation of state.
- Added functions for work with ASE-database.
- Added surface adsorption.
- Metis installation completed. Metis(gui, bff, backend) has been studied, errors found and recorded in 'issue'.
- Completed tutorial about MPDS.
- Added example for using Pcrystal and Metis-client.
- Added data processing from MPDS.
- Added GCN model. Trained on several types of data to predict Seebeck coefficient.
- Added and trained GAT, Transformer models.
- Trained GCN models to predict Seebeck coefficient.
- Added getting and preparation AB_INITIO structures from MPDS.
- Added ordering to disordered structures.
- Added CrystalGraphVectorsDataset.
- Complete refactoring done, updated structure in the ml-selection repo.
- Added tests.
- Added processing plyhedra. Added Polyhedra dataset. Trained models on it.
- Added CNN model.