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cond-mat.mtrl-sci2026
Assessing the Reliability of Foundational Machine Learning Potentials for Evaluating the Veracity of the Crystallography Open Database
Justinas Šlepavičius, Antanas Vaitkus, Andrius Merkys +2
The Crystallography Open Database (COD) contains over half a million experimentally determined crystal structures. Validation of crystallographic data proceeds at three hierarchica…
cond-mat.mtrl-sci2026
Determination of bonding radii from small-molecule crystal structures
Eglė Šidlauskaitė, Andrius Merkys, Antanas Vaitkus +2
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 bo…