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) | 9.182 | 10.496 | 10.699 | 73.08 | 68.68 | 78.72 | - | - | Download CIF |
| MACE | P-1 (2) | 8.921 | 10.210 | 10.875 | 68.69 | 68.69 | 78.28 | -614.719 eV | 1.65% | Download CIF |
| MACE-OFF | P-1 (2) | 9.049 | 10.461 | 10.647 | 73.41 | 67.42 | 78.48 | -66587.097 kJ/mol | 0.55% | Download CIF |
| UMA Best | P-1 (2) | 9.188 | 10.504 | 10.707 | 73.10 | 68.65 | 78.72 | -613.070 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.959 | 10.200 | 10.867 | 68.26 | 68.67 | 78.02 | -614.723 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.001 | 10.324 | 10.814 | 70.84 | 66.53 | 77.72 | -66587.008 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.195 | 10.297 | 10.866 | 71.40 | 67.01 | 78.74 | -612.960 eV | 0.91% | 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.