Fast Rust implementation of core xraylarch workflows for large XAS/XAFS datasets.

Rust wrapper for FEFF10 X-ray absorption and electronic structure calculations.

EstraPy is a synchrotron analysis tool, built in Python 3.

DeepONets for interpreting x-ray spectra by converting XANES to EXAFS

Companion website with an overview of the methods developed in the paper "The Rising Sun Envelope Method: an automatic and accurate peak location technique for XANES measurements".

Linear least-squares fitting for XANES data.

XANESFit-Screen is an automated framework for XANES peak fitting and FEFF10-based configuration screening, enabling quantitative structure identification from experimental spectra.

heterogeneous XAFS spectrum analysis tools

Python wrapper for simplifying XAS analysis workflows.

Utility scripts for XAFS/XANES workflows, including NN-XANES helpers and XYZ-to-FEFF conversion.

End-to-end pipeline for computed X-ray absorption spectra (XAS) from Materials Project, SQLite storage, spectral feature engineering, unsupervised clustering/similarity search, and ML models predicting oxidation state, coordination number, and bond length from spectral shape alone, served through a read-only API.

MCP server wrapping FDMNES (X-ray spectroscopy ab-initio code) for natural-language workflows in Claude Code, Claude Desktop, Codex, and other MCP clients

Oxidation-state classification from K-edge XANES across 8 transition metals: 1D-CNN ensemble + temperature scaling + per-element GBDT/stack comparison.