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cond-mat.mtrl-sci2022
Lightshow: a Python package for generating computational x-ray absorption spectroscopy input files
Matthew R. Carbone, Fanchen Meng, Christian Vorwerk +7
First-principles computational spectroscopy is a critical tool for interpreting experiment, performing structure refinement, and developing new physical understanding. Systematical…
cond-mat.mtrl-sci2022
Uncertainty-aware predictions of molecular X-ray absorption spectra using neural network ensembles
Animesh Ghose, Mikhail Segal, Fanchen Meng +7
As machine learning (ML) methods continue to be applied to a broad scope of problems in the physical sciences, uncertainty quantification is becoming correspondingly more important…