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) | 7.585 | 9.904 | 12.674 | 88.33 | 88.32 | 82.31 | - | - | Download CIF |
| MACE | P-1 (2) | 7.600 | 9.905 | 12.320 | 87.77 | 87.94 | 81.09 | -623.230 eV | 0.70% | Download CIF |
| MACE-OFF | P-1 (2) | 7.421 | 9.749 | 12.464 | 88.17 | 88.82 | 82.16 | -72705.045 kJ/mol | 0.97% | Download CIF |
| UMA Best | P-1 (2) | 7.542 | 9.873 | 12.647 | 88.08 | 88.48 | 82.21 | -621.232 eV | 0.23% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.765 | 10.008 | 11.884 | 87.27 | 89.19 | 77.85 | -623.227 eV | 2.20% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.390 | 9.792 | 12.406 | 87.59 | 89.62 | 80.11 | -72705.041 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.452 | 9.916 | 12.757 | 87.09 | 87.55 | 79.83 | -621.203 eV | 0.84% | 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.