Comparison between theory and ARPES
As discussed today with @pizarroj and @lukaspie we want to integrate comparison metrics. There are essentially two steps: First we want to create proper visualization of ARPESdata and writing to the results section. In the second part we will integrate workflows and metrics to create comparisons and visualizations of those.
Visualization for ARPES data
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Integrate reconstruction algorithm in NOMAD (https://www.nature.com/articles/s43588-022-00382-2) -
Link ARPES measurement data in results.electronic.band_structure_electronic
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Link BS reconstructed from experiment in results.electronic.band_structure_electronic
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Build frontend visualization
Comparison between experiment and data
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Integration of comparison metrics (based on https://www.nature.com/articles/s43588-022-00382-2 for band structure and https://link.springer.com/article/10.1557/s43577-022-00339-w#data-availability for DOS) -
Workflows for comparison between theory and experiment -
Visualizations for comparisons -
Comparisons for kMap. Relevant for RPTU Kaiserslautern. Is there already something for kMap in NOMAD?
Please feel free to extend and comment. @pizarroj can you post the links to Martin Kubans metrics here? Also any additional resources/code locations helpful for this are highly appreciated :).
- DOS fingerprints paper by Martin Kuban: https://link.springer.com/article/10.1557/s43577-022-00339-w
- DOS fingerprints repo (to be updated): https://github.com/kubanmar/dos-fingerprints
Additional thoughts
There is the kMap software by the working group of Peter Puschnig. This is used in the working group in Kaiserslautern and they are collaborating with Peter Puschnig. He also provides databases for molecular orbitals and organic metal interfaces. It might be good to talk to Peter Pauschnig and see if he would be interested of integrating this database into NOMAD and interface kMap with it.