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) | 9.558 | 10.990 | 14.182 | 73.27 | 77.55 | 74.13 | - | - | Download CIF |
| MACE Best | P-1 (2) | 9.558 | 10.990 | 14.182 | 73.27 | 77.55 | 74.13 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 9.500 | 10.790 | 13.983 | 73.20 | 77.13 | 73.99 | -91744.033 kJ/mol | 0.70% | Download CIF |
| UMA | P-1 (2) | 9.562 | 10.994 | 14.192 | 73.27 | 77.55 | 74.15 | -936.924 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.558 | 10.990 | 14.182 | 73.27 | 77.55 | 74.13 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.857 | 10.632 | 15.126 | 72.47 | 82.40 | 74.94 | -91743.794 kJ/mol | 3.47% | Download CIF |
| GAFF+UMA | P1 (1) | 9.034 | 10.823 | 15.231 | 72.85 | 82.25 | 74.17 | -936.704 eV | 2.88% | 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.