I am using the DScribe implementation (https://singroup.github.io/dscribe/latest/tutorials/descriptors/soap.html) of the Smooth overlap of atomic positions (SOAP) descriptor to generate it for my dataset and use it as an input for GPR(sklearn.gaussian_process with an exponentiated dot product ker...

When using DFPT or the finite displacement (also known as the frozen phonon) method to compute surface phonon spectra, it is generally necessary to perform high-precision optimization on the slab structure. My question is, when optimizing this slab structure, should the atoms in the bottom layers...