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) | 9.877 | 10.753 | 12.128 | 72.63 | 84.79 | 80.20 | - | - | Download CIF |
| MACE | P-1 (2) | 9.727 | 10.338 | 11.735 | 74.80 | 82.26 | 77.85 | -807.344 eV | 2.09% | Download CIF |
| MACE-OFF | P-1 (2) | 9.712 | 10.293 | 11.837 | 74.38 | 85.16 | 79.25 | -90379.371 kJ/mol | 1.68% | Download CIF |
| UMA Best | P-1 (2) | 9.824 | 10.582 | 11.958 | 73.53 | 84.94 | 79.78 | -802.268 eV | 0.72% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.727 | 10.326 | 11.772 | 75.08 | 82.10 | 78.37 | -807.332 eV | 2.05% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.714 | 10.260 | 11.871 | 74.67 | 84.83 | 79.99 | -90379.358 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.839 | 10.535 | 11.992 | 74.12 | 84.69 | 80.54 | -802.212 eV | 0.77% | 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.