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) | 5.123 | 10.314 | 17.998 | 106.61 | 97.81 | 90.13 | - | - | Download CIF |
| MACE | P-1 (2) | 5.071 | 10.266 | 18.309 | 106.23 | 97.41 | 90.13 | -616.747 eV | 0.61% | Download CIF |
| MACE-OFF | P-1 (2) | 5.030 | 10.202 | 17.556 | 106.86 | 97.51 | 90.31 | -113719.975 kJ/mol | 0.96% | Download CIF |
| UMA Best | P-1 (2) | 5.151 | 10.364 | 18.078 | 106.63 | 97.79 | 90.18 | -614.463 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.162 | 5.067 | 10.222 | 90.00 | 105.58 | 90.00 | -616.656 eV | 60.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.247 | 5.033 | 10.406 | 90.00 | 107.31 | 90.00 | -113719.867 kJ/mol | 57.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.625 | 5.137 | 10.587 | 90.00 | 107.11 | 90.00 | -614.296 eV | 58.31% | 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.