timcrose/soap_evaluator
Train and test SOAP kernels with Glosim and Kernel Ridge Regression. Benchmark reranking performance and times against HA, FHI-Aims initial guess, and SCF energies.
Python
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Train and test SOAP kernels with Glosim and Kernel Ridge Regression. Benchmark reranking performance and times against HA, FHI-Aims initial guess, and SCF energies.
Python
No one’s star this repository yet.