Wyckoff-Resolved Oxidation-State Atlas and Anion-Conditioned Priors for Materials Discovery
Abstract
We introduce a Wyckoff-resolved oxidation-state atlas and assignment utility for probabilityranked, charge-neutral assignment from compositions or Wyckoff grammars. The atlas is constructed from a May 2026 snapshot of 154,879 Materials Project-derived structures by staged exact-neutral enumeration over common and known nonzero oxidation states. The learned prior assigns 106,053 materials in composition mode and 114,403 in Wyckoff mode, compared with a broad MP all-integer possible species count of 108,642. A matched MP baseline requiring at least one charge-neutral assignment with exactly one nonzero integer oxidation state per element contains 89,374 materials; relative to this baseline, composition and Wyckoff modes increase coverage by 18.7% and 28.0%. Of the 14,665 materials recovered only in Wyckoff mode, 99.98% exhibit distinct formal oxidation states for the same element on different site tokens. The CSV/Python workflow provides a reproducible prior for structure decoration, generative crystal models, and symbolic Wyckoff-grammar workflows.
Related
- Learning materials spectra across modalities and scales with structure-conditioned neural fields
- Only skin deep? Depth-resolved photo-oxidation of 3D printed polymers PLA, ABS, PETG, HIPS and PC after 322 days of continuous UV exposure
- Thermally Conditioned Time-Series Forecasting of Grain Growth in Polycrystalline Materials
- Polarization-Resolved Photon Statistics of Cavity Quantum Materials
- Symmetry-Resolved Second Harmonic Generation in Quantum and Functional Materials
BibTeX
@misc{kiefer2026wyckoffresolved,
title = {{Wyckoff-Resolved Oxidation-State Atlas and Anion-Conditioned Priors for Materials Discovery}},
author = {Boris Kiefer},
howpublished = {arXiv},
year = {2026},
month = aug,
doi = {10.48550/arxiv.2608.28492},
eprint = {2608.28492},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2608.28492},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Wyckoff-Resolved Oxidation-State Atlas and Anion-Conditioned Priors for Materials Discovery
AU - Boris Kiefer
PY - 2026
DA - 2026/08/28
PB - arXiv
DO - 10.48550/arxiv.2608.28492
UR - https://arxiv.org/abs/2608.28492
AB - We introduce a Wyckoff-resolved oxidation-state atlas and assignment utility for probabilityranked, charge-neutral assignment from compositions or Wyckoff grammars. The atlas is constructed from a May 2026 snapshot of 154,879 Materials Project-derived structures by staged exact-neutral enumeration over common and known nonzero oxidation states. The learned prior assigns 106,053 materials in composition mode and 114,403 in Wyckoff mode, compared with a broad MP all-integer possible species count of 108,642. A matched MP baseline requiring at least one charge-neutral assignment with exactly one nonzero integer oxidation state per element contains 89,374 materials; relative to this baseline, composition and Wyckoff modes increase coverage by 18.7% and 28.0%. Of the 14,665 materials recovered only in Wyckoff mode, 99.98% exhibit distinct formal oxidation states for the same element on different site tokens. The CSV/Python workflow provides a reproducible prior for structure decoration, generative crystal models, and symbolic Wyckoff-grammar workflows.
ER -