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| Main Authors: | , , , , |
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| Format: | Preprint |
| Published: |
2026
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2601.02017 |
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Table of Contents:
- X-ray crystallography rarely captures chemical bonding between atoms of a structure in question. Most of the time distance-based heuristics are applied to establish the pairs of bonded atoms. One class of such heuristics depends on a set of bonding radii that estimate the idealised size of each chemical element in a bond. This publication describes an unsupervised workflow for deriving a bonding radii set from crystal structure data in the Crystallography Open Database.