PyTorch implementation of multiplet X-ray spectroscopy simulations (XAS, XES, RIXS) — differentiable with respect to Slater, SOC, crystal-field, and charge-transfer parameters
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Updated
May 4, 2026 - Jupyter Notebook
PyTorch implementation of multiplet X-ray spectroscopy simulations (XAS, XES, RIXS) — differentiable with respect to Slater, SOC, crystal-field, and charge-transfer parameters
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