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) | 9.013 | 9.053 | 9.660 | 70.92 | 76.94 | 75.47 | - | - | Download CIF |
| MACE | P-1 (2) | 8.880 | 8.920 | 9.555 | 75.69 | 69.92 | 74.93 | -488.370 eV | 1.82% | Download CIF |
| MACE-OFF | P-1 (2) | 8.623 | 8.915 | 9.664 | 69.78 | 75.12 | 75.83 | -58961.798 kJ/mol | 1.29% | Download CIF |
| UMA Best | P-1 (2) | 8.999 | 9.017 | 9.650 | 70.96 | 76.93 | 75.63 | -485.254 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.848 | 8.860 | 9.635 | 74.78 | 69.38 | 75.20 | -488.374 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.702 | 8.923 | 9.595 | 70.35 | 75.10 | 75.57 | -58961.778 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.849 | 8.961 | 9.786 | 71.35 | 76.54 | 76.16 | -485.234 eV | 0.83% | 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.