Goldilocks QRF95 k-mesh recommendation model
Contributors
Project manager:
- 1. UKRI STFC
Description
A quantile random forest model used by Goldilocks to recommend k-point meshes for periodic DFT calculations. The model predicts k-distance, the maximum spacing between adjacent k-points in reciprocal space, in inverse angstroms, following the convention used by AiiDA-QuantumESPRESSO. Goldilocks converts that continuous value to an integer k-mesh using the reciprocal lattice. The artifact returns the 0.05, 0.5, and 0.95 quantiles and uses the qrf_comp_struct_soap_lattice_metal feature contract.
The uploaded README and manifest record the feature definition, training target, scope and limitations, artifact checksum, and load-bearing Python library versions. The artifact is a pickle and must only be loaded from a trusted source after checksum verification.
Files
README.md
Files
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