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molexa

Summary

Source: https://github.com/xli025/molexa
License: MIT
Path: /software/molexa/
Documentation: https://github.com/xli025/molexa
Citation: Joung, J.F., Fong, M.H., Casetti, N. et al. Electron flow matching for generative reaction mechanism prediction. [Nature 645, 115–123 (2025)}(https://doi.org/10.1038/s41586-025-09426-9)

MOLEXA is a deep generative neural network capable of reconstructing molecular geometries from ion momentum measurements in X-ray-based Coulomb explosion imaging (CEI) experiments.

Using Molexa

molexa is installed as a mamba environment under /software/molexa/molexa_env. You can expand PATH or use the module:

module load maxwell molexa

The molexa code is installed under /software/molexa/. You could fetch your own copy, or set PYTHONPATH accordingly.