XPS Prediction Server - Caro Research Group (Aalto University)

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: 883

Select an atoms file (in an ASE-compatible format, max. 1024 KB):



or select an example structure to try out the XPS Prediction Server:

Diamond Graphite Reduced graphene oxide (rGO) Amorphous carbon (a-C) Hydrogenated a-C (a-C:H) Oxygenated a-C (a-C:O) Oxygen-rich carbon (CO)

Choose a model: CHO_C1s / dKS_periodic_neutral CHO_O1s / dKS_periodic_neutral CHO_C1s / (GW-dKS+dKS)_periodic_neutral CHO_O1s / (GW-dKS+dKS)_periodic_neutral CHO_C1s / (GW-dKS)+(dKS)_periodic_neutral CHO_O1s / (GW-dKS)+(dKS)_periodic_neutral CHO_C1s / dKS_periodic_neutral CHO_O1s / dKS_periodic_neutral

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)

Choose a broadening: 0.1 eV 0.2 eV 0.3 eV 0.4 eV 0.5 eV

Choose an attenuation length: None 10 Angst. 20 Angst. 30 Angst. 40 Angst. 50 Angst.