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) | 10.803 | 10.943 | 12.376 | 105.92 | 93.84 | 94.80 | - | - | Download CIF |
| MACE | P-1 (2) | 10.262 | 10.781 | 12.286 | 105.66 | 95.86 | 92.84 | -921.841 eV | 1.60% | Download CIF |
| MACE-OFF | P-1 (2) | 10.296 | 10.678 | 12.089 | 106.04 | 95.07 | 93.22 | -93046.343 kJ/mol | 1.84% | Download CIF |
| UMA Best | P-1 (2) | 10.698 | 10.894 | 12.368 | 106.35 | 94.01 | 94.53 | -917.585 eV | 0.33% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.206 | 10.730 | 12.857 | 93.56 | 106.97 | 98.79 | -921.572 eV | 4.62% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.194 | 10.672 | 12.749 | 93.70 | 107.67 | 98.31 | -93046.056 kJ/mol | 4.59% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.319 | 10.926 | 12.818 | 93.89 | 106.69 | 98.81 | -917.522 eV | 4.04% | 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.