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) | 7.547 | 8.410 | 13.915 | 102.76 | 90.68 | 115.31 | - | - | Download CIF |
| MACE | P-1 (2) | 7.393 | 8.910 | 14.293 | 72.88 | 81.52 | 66.23 | -526.249 eV | 9.94% | Download CIF |
| MACE-OFF | P-1 (2) | 7.567 | 8.308 | 13.273 | 74.07 | 88.04 | 63.98 | -65398.455 kJ/mol | 8.67% | Download CIF |
| UMA Best | P-1 (2) | 7.583 | 8.446 | 13.980 | 102.83 | 90.61 | 115.36 | -520.993 eV | 0.24% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.894 | 8.111 | 13.278 | 105.36 | 90.29 | 115.15 | -526.084 eV | 2.41% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.701 | 8.184 | 13.005 | 75.57 | 88.52 | 63.93 | -65398.452 kJ/mol | 9.35% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.034 | 8.100 | 13.613 | 76.73 | 84.65 | 65.41 | -520.841 eV | 9.64% | 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.