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) | 7.827 | 11.222 | 11.425 | 71.28 | 72.22 | 71.65 | - | - | Download CIF |
| MACE | P-1 (2) | 7.705 | 11.088 | 11.457 | 71.81 | 72.78 | 73.23 | -616.225 eV | 0.75% | Download CIF |
| MACE-OFF | P-1 (2) | 7.938 | 10.776 | 11.174 | 71.84 | 71.58 | 71.08 | -70411.347 kJ/mol | 1.43% | Download CIF |
| UMA Best | P-1 (2) | 7.867 | 11.175 | 11.437 | 71.54 | 71.87 | 71.81 | -613.882 eV | 0.24% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.679 | 11.086 | 11.368 | 71.81 | 72.76 | 73.12 | -616.123 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.995 | 10.710 | 11.030 | 72.39 | 71.64 | 71.11 | -70411.292 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.068 | 11.027 | 11.189 | 72.66 | 71.74 | 70.51 | -613.805 eV | 1.42% | 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.