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) | 6.815 | 10.669 | 12.389 | 81.19 | 75.30 | 85.65 | - | - | Download CIF |
| MACE | P-1 (2) | 6.745 | 10.422 | 12.190 | 81.13 | 75.89 | 86.59 | -598.729 eV | 0.97% | Download CIF |
| MACE-OFF | P-1 (2) | 6.707 | 10.450 | 12.179 | 82.51 | 75.83 | 86.35 | -67680.876 kJ/mol | 1.12% | Download CIF |
| UMA Best | P-1 (2) | 6.814 | 10.666 | 12.376 | 81.25 | 75.34 | 85.70 | -595.070 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.774 | 10.350 | 12.078 | 81.91 | 75.49 | 88.45 | -598.740 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.757 | 10.491 | 12.078 | 82.22 | 74.95 | 86.20 | -67680.871 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.872 | 10.670 | 12.283 | 80.96 | 74.23 | 85.53 | -595.045 eV | 0.42% | 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.