Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf

Scripts and Models for "Predicting the Electronic Structure of Matter on Ultra-Large Scales"

This data set contains scripts and models to reproduce the results of our manuscript "Physics-informed Machine Learning 
Models for Scalable Density Functional Theory Calculations". 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       |