Scripts and Models for "Predicting electronic structures at any length scale with machine learning"

The scripts are supposed to be used in conjunction with the ab-initio data sets also published alongside our research article. Requirements python>=3.7.x mala>=1.1.0 ase numpy Contents | Folder name | Description | |------------------|--------------------------------------------------| | data_analysis/ | Run script for RDF calculations | | model_inference/ | Run script to run inference based on MALA models | | model_training/ | Run script to train MALA models | | trained_models/ | Trained models for beryllium and aluminium |