XPS Prediction Server - Caro Research Group (Aalto University)

Copyright (c) 2020-2022 by Miguel Caro (miguel.caro@aalto.fi). Hosted on CSC's cPouta virtual computing environment.

For more information about this service, please take a look at our preprint:

D. Golze, M. Hirvensalo, P. Hernández-León, A. Aarva, J. Etula, T. Susi, P. Rinke, T. Laurila, and M.A. Caro.
"Accurate computational prediction of core-electron binding energies in carbon-based materials: A machine-learning model combining density-functional theory and GW".
Chem. Mater. 34, 6240 (2022).

If you have any inquiries, please contact Miguel Caro (miguel.caro@aalto.fi).
Current session ID: 739

Model legend: elements_core / reference-method_training-structure_excitation-type
Example: CHO_C1s / dKS_cluster_neutral
  • CHO: suitable for systems containing C, H and O atoms
  • C1s: carbon 1s core excitations
  • dKS: delta-Kohn-Sham reference method
  • cluster: reference calculations were performed on clusters carved out of the bulk
  • neutral: neutral excitations (core electron is added to valence)