Fig. 13. Comparison of measured CSD bond distances in the crystal phase, represented by symbols (red squares for high-spin or blue triangles for low-spin based on DFT assignment at aHF = 0.20) with the ANN predicted HS (red line) and LS (blue line) bond distances. Only the CSD test cases where the difference between DFT LS and HS computed bond distances is ≥0.05 Å are shown for clarity. For all of these cases, the ANN correctly predicts the DFT spin state.
