Crystal Structure Representation

id: crystal_structure_representation· bridge construct

The mathematical encoding of a crystalline material for ML input. Ranges from composition-only vectors (element fractions) to graph-based representations (atoms as nodes, bonds as edges with distances/angles). Graph representations enable equivariant GNNs; compositional features enable tabular ML (CGCNN, MEGNet, MACE vs. Magpie, SOAP).

cross-pax synthesis This construct appears in 2 pax. Agents can run analyses that span all of them — findings from each pax are directly comparable because they share this construct definition.

// usage

Used in 2 pax

F field Bartel Comp Materials

↑ positive relationship 3 findings

F field Machine learning for computational materials discovery

↑ positive relationship 3 findings

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