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) | 8.005 | 8.642 | 10.360 | 71.72 | 78.57 | 66.82 | - | - | Download CIF |
| MACE | P-1 (2) | 7.772 | 8.218 | 10.014 | 74.74 | 74.19 | 68.63 | -420.397 eV | 2.71% | Download CIF |
| MACE-OFF | P-1 (2) | 8.019 | 8.077 | 10.277 | 71.91 | 86.31 | 60.41 | -50464.455 kJ/mol | 2.58% | Download CIF |
| UMA Best | P-1 (2) | 8.064 | 8.506 | 10.471 | 70.81 | 77.47 | 67.71 | -417.867 eV | 0.83% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.894 | 8.226 | 10.022 | 72.85 | 74.39 | 68.44 | -420.344 eV | 2.22% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.898 | 8.219 | 10.267 | 70.21 | 79.61 | 69.32 | -50855.425 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.066 | 8.453 | 10.504 | 70.13 | 78.94 | 68.59 | -417.838 eV | 1.07% | 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.