Title:	XAS calculations for ML training dataset
DNr:	NAISS 2025/22-878
Project Type:	NAISS Small Compute
Principal Investigator:	Harald Agelii <harald.agelii@physics.uu.se>
Affiliation:	Uppsala universitet
Duration:	2025-06-10 – 2026-03-01
Classification:	10302
Keywords:

Abstract

Resources will be used in a project for developing a machine learning model in predicting X-ray absorbtion spectroscopy (XAS) spectra given a description of the local structure around Cu-atoms in metalloproteins. The computations are required for generating the training dataset for our model. We estimate that we will generate XAS spectra for 5000 different structures from the RSCP protein databank.