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 | R-3 (148) | 31.974 | 31.974 | 7.253 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | R-3 (148) | 31.297 | 31.297 | 7.143 | 90.00 | 90.00 | 120.00 | -3867.382 eV | 0.96% | Download CIF |
| MACE-OFF | R-3 (148) | 31.548 | 31.548 | 7.208 | 90.00 | 90.00 | 120.00 | -429885.084 kJ/mol | 0.55% | Download CIF |
| UMA Best | R-3 (148) | 31.862 | 31.862 | 7.219 | 90.00 | 90.00 | 120.00 | -3851.801 eV | 0.20% | Download CIF |
| GAFF+MACE | R-3 (148) | 31.302 | 31.302 | 7.134 | 90.00 | 90.00 | 120.00 | -3867.403 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | R-3 (148) | 31.356 | 31.356 | 7.124 | 90.00 | 90.00 | 120.00 | -429885.460 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | R-3 (148) | 31.889 | 31.889 | 7.132 | 90.00 | 90.00 | 120.00 | -3851.622 eV | 0.37% | 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.