HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P-1 (2) | 9.952 | 14.046 | 14.251 | 74.42 | 84.19 | 80.89 | - | - | Download CIF |
| MACE | P-1 (2) | 10.442 | 13.634 | 13.709 | 73.11 | 82.59 | 85.69 | -1265.885 eV | 2.65% | Download CIF |
| MACE-OFF | P-1 (2) | 9.822 | 13.749 | 13.906 | 75.64 | 85.50 | 82.31 | -140471.962 kJ/mol | 1.34% | Download CIF |
| UMA Best | P-1 (2) | 9.954 | 14.049 | 14.256 | 74.42 | 84.19 | 80.89 | -1260.205 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.416 | 13.674 | 13.689 | 73.08 | 85.51 | 82.49 | -1265.877 eV | 2.27% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.731 | 13.778 | 14.163 | 75.69 | 82.85 | 85.43 | -140471.854 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.835 | 14.094 | 14.664 | 73.86 | 80.30 | 82.63 | -1260.022 eV | 1.31% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.