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) | 7.904 | 8.085 | 11.362 | 81.22 | 69.81 | 84.65 | - | - | Download CIF |
| MACE | P-1 (2) | 7.796 | 7.995 | 11.274 | 84.57 | 70.43 | 85.47 | -430.093 eV | 0.99% | Download CIF |
| MACE-OFF Best | P-1 (2) | 7.936 | 8.021 | 11.330 | 80.58 | 69.51 | 84.87 | -73877.851 kJ/mol | 0.35% | Download CIF |
| UMA | P-1 (2) | 7.967 | 8.138 | 11.456 | 81.42 | 69.81 | 84.62 | -428.268 eV | 0.40% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.828 | 7.959 | 11.402 | 85.19 | 70.15 | 84.66 | -430.092 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.963 | 7.987 | 11.312 | 110.30 | 96.22 | 95.26 | -73877.856 kJ/mol | 6.52% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.998 | 8.071 | 11.525 | 93.46 | 110.23 | 96.14 | -428.262 eV | 6.40% | 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.