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) | 8.716 | 10.917 | 17.772 | 85.41 | 79.54 | 67.13 | - | - | Download CIF |
| MACE | P-1 (2) | 8.452 | 10.801 | 16.978 | 85.75 | 78.25 | 67.19 | -944.908 eV | 1.58% | Download CIF |
| MACE-OFF | P-1 (2) | 8.651 | 10.784 | 17.481 | 85.77 | 79.80 | 67.62 | -130049.943 kJ/mol | 0.70% | Download CIF |
| UMA Best | P-1 (2) | 8.693 | 10.909 | 17.715 | 85.42 | 79.58 | 67.41 | -942.954 eV | 0.14% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.470 | 10.742 | 16.976 | 85.93 | 78.03 | 67.03 | -944.899 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.533 | 10.611 | 17.251 | 84.83 | 80.45 | 66.86 | -130050.170 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.636 | 10.772 | 17.622 | 87.33 | 80.29 | 66.87 | -942.838 eV | 0.79% | 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.