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cond-mat.mtrl-sci2026
Determination of bonding radii from small-molecule crystal structures
EglÄ Å idlauskaitÄ, 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…
cond-mat.mtrl-sci2024
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
Matthew L. Evans, Johan Bergsma, Andrius Merkys +56
The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enh…