Probabilistic Isolation of Inorganic Crystalline Phases — Bayesian inference for predicting the composition of an unknown phase in a multi-phase XRD sample.
- Installation Guide — requirements, setup, and verification
- User Manual — full usage guide with worked examples
The code used to generate results for the paper is preserved on the PICIP_paper branch.
Ritchie, D.; Gaultois, M. W.; Gusev, V. V.; Kurlin, V.; Rosseinsky, M. J.; Dyer, M. S. Probabilistic Isolation of Crystalline Inorganic Phases. Journal of Chemical Information and Modeling 2025, 65 (24), 13226–13237. https://doi.org/10.1021/acs.jcim.5c02256