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) | 9.932 | 11.200 | 14.080 | 74.10 | 75.54 | 71.53 | - | - | Download CIF |
| MACE | P-1 (2) | 9.590 | 10.434 | 13.128 | 75.46 | 75.97 | 74.11 | -902.623 eV | 3.25% | Download CIF |
| MACE-OFF | P-1 (2) | 9.882 | 10.553 | 13.232 | 78.47 | 73.77 | 69.75 | -99820.152 kJ/mol | 2.78% | Download CIF |
| UMA Best | P-1 (2) | 9.862 | 10.977 | 13.843 | 75.24 | 74.83 | 71.09 | -894.375 eV | 0.94% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.635 | 10.309 | 13.165 | 75.27 | 76.61 | 72.74 | -902.612 eV | 3.23% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.854 | 10.511 | 13.101 | 78.02 | 76.57 | 71.55 | -99820.175 kJ/mol | 2.78% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.937 | 10.780 | 13.623 | 75.65 | 75.79 | 71.84 | -894.388 eV | 1.37% | 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.