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) | 7.958 | 10.806 | 12.466 | 65.20 | 72.71 | 88.91 | - | - | Download CIF |
| MACE | P-1 (2) | 8.045 | 10.282 | 12.375 | 66.64 | 73.37 | 88.48 | -602.833 eV | 1.35% | Download CIF |
| MACE-OFF | P-1 (2) | 7.882 | 10.622 | 12.391 | 66.35 | 72.80 | 89.38 | -81632.933 kJ/mol | 0.70% | Download CIF |
| UMA Best | P-1 (2) | 8.009 | 10.856 | 12.527 | 65.19 | 72.79 | 88.95 | -601.170 eV | 0.28% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.079 | 10.058 | 12.403 | 67.92 | 73.15 | 85.49 | -602.855 eV | 2.10% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.906 | 10.344 | 12.318 | 67.15 | 72.93 | 86.74 | -81632.928 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.120 | 10.557 | 12.462 | 66.01 | 73.95 | 85.63 | -601.059 eV | 1.22% | 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.