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 | P31 (144) | 11.086 | 11.086 | 8.137 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P31 (144) | 10.915 | 10.915 | 8.093 | 90.00 | 90.00 | 120.00 | -594.049 eV | 0.60% | Download CIF |
| MACE-OFF Best | P31 (144) | 11.105 | 11.105 | 8.019 | 90.00 | 90.00 | 120.00 | -116166.716 kJ/mol | 0.30% | Download CIF |
| UMA | P31 (144) | 11.215 | 11.215 | 8.260 | 90.00 | 90.00 | 120.00 | -591.730 eV | 0.64% | Download CIF |
| GAFF+MACE | P31 (144) | 10.726 | 10.726 | 8.365 | 90.00 | 90.00 | 120.00 | -594.048 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P31 (144) | 11.043 | 11.043 | 8.045 | 90.00 | 90.00 | 120.00 | -116166.642 kJ/mol | 0.32% | Download CIF |
| GAFF+UMA | P31 (144) | 11.147 | 11.147 | 8.392 | 90.00 | 90.00 | 120.00 | -591.712 eV | 0.70% | 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.