Symposium for Data-Driven Approaches in X-ray Absorption Spectroscopy (DataXAS)

Session

Bridging Simulations and Experiments with Machine Learning

6 Jan 2026, 13:30

Siemens Auditorium (ETH Zurich)

37. Machine learning potentials applied to MD-EXAFS

Dr Alexei Kuzmin (University of Latvia)

06/01/2026, 13:30

Oral Presentation

38. Combining Reverse Monte Carlo Analysis of X-ray Scattering and Extended X-ray absorption Spectroscopy

Prof. Markus Winterer (University of Duisburg-Essen)

06/01/2026, 14:10

Oral Presentation

Extended X-ray absorption fine structure (EXAFS) spectra contain information about the local, molecular type structure, whereas (X-ray) diffraction (XRD) data reveal the periodic structure or long-range order (crystal structure) of materials. Variations in local and periodic structure greatly influence materials properties and related applications. However, data analysis often is performed...

39. X-ray absorption spectral shapes

Prof. Frank de Groot (Utrecht University)

06/01/2026, 15:30

Oral Presentation

I will discuss some aspects of the theory and simulation of x-ray absorption spectral shapes. Concerning machine learning approaches, a complication is that the most accurate methods take too much time, so they ideally should be approximated in a reliable fashion. We can distinguish 3 different starting points for the interpretation of XAS spectral shapes:

(1) Closed shell systems can be...

40. DFT-assisted XANES simulations

Dr Grigory Smolentsev (PSI - Paul Scherrer Institut)

06/01/2026, 16:10

Oral Presentation