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) | 4.337 | 12.977 | 13.214 | 84.92 | 87.35 | 84.61 | - | - | Download CIF |
| MACE | P-1 (2) | 3.878 | 13.421 | 13.469 | 85.71 | 84.35 | 85.10 | -499.149 eV | 3.05% | Download CIF |
| MACE-OFF | P-1 (2) | 4.290 | 12.763 | 13.156 | 84.06 | 87.32 | 83.68 | -60838.508 kJ/mol | 0.69% | Download CIF |
| UMA Best | P-1 (2) | 4.340 | 12.986 | 13.222 | 84.90 | 87.34 | 84.60 | -496.965 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.849 | 13.353 | 13.438 | 92.28 | 90.23 | 94.08 | -499.091 eV | 4.46% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.131 | 12.793 | 13.393 | 94.76 | 90.87 | 96.15 | -60838.370 kJ/mol | 3.56% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.170 | 13.140 | 13.646 | 93.30 | 90.62 | 94.95 | -496.843 eV | 3.43% | 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.