Dataset Open Access

Inverting the Kohn-Sham equations with physics-informed machine learning

Martinetto, Vincent; Shah, Karan; Cangi, Attila; Pribram-Jones, Aurora

This data repository contains the datasets used in the paper "Inverting the Kohn-Sham equations with physics-informed machine learning". 

It contains the data generation scripts, datasets for the systems used in the paper (Single Well - 1D atom, Double Well - 1D diatomic molecule) and output potentials generated by the physics-informed machine learning models (physics-informed neural networks and Fourier neural operators).

Files (155.1 MB)
Name Size
piml_ks_inversion.zip
md5:ec731fb92bb05c17a45b9d6bf2b1f530
155.1 MB Download
72
5
views
downloads
All versions This version
Views 7272
Downloads 55
Data volume 775.7 MB775.7 MB
Unique views 6666
Unique downloads 55

Share

Cite as