INFORMATION PROCESSING DEVICE, INFORMATION PROCESSING METHOD, AND NON- TRANSITORY COMPUTER-READABLE STORAGE MEDIUM STORED WITH INFORMATION PROCESSING PROGRAM

An information processing device, including: a memory, and a processor coupled to the memory, wherein the processor is configured to: generate an atom-coordinate image expressing atomic coordinates in a molecule; perform a Fourier transformation on the atom-coordinate image to produce power spectrum data; perform principal component analysis on the power spectrum data so as to derive, from the power spectrum data, principal component vectors expressing basis vectors of the power spectrum data and principal component scores expressing contained quantities of the principal component vectors; derive index values expressing degrees of correlation between the principal component scores and a performance of the molecule; identify any principal component vectors that correlate with the molecule performance based on the index values; and output principal component power spectrum data that is power spectrum data corresponding to the principal component vectors.