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) | 7.413 | 12.370 | 14.343 | 107.29 | 91.75 | 96.58 | - | - | Download CIF |
| MACE Best | P-1 (2) | 7.413 | 12.370 | 14.343 | 107.29 | 91.75 | 96.58 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 7.247 | 12.265 | 14.105 | 107.61 | 92.30 | 96.01 | -101425.403 kJ/mol | 0.92% | Download CIF |
| UMA | P-1 (2) | 7.466 | 12.353 | 14.297 | 107.18 | 91.76 | 96.73 | -871.598 eV | 0.22% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.413 | 12.370 | 14.343 | 107.29 | 91.75 | 96.58 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.406 | 12.214 | 14.009 | 108.18 | 92.77 | 95.93 | -101425.379 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.674 | 12.362 | 13.971 | 107.15 | 91.54 | 96.64 | -871.354 eV | 1.07% | 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.