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) | 9.282 | 10.080 | 10.953 | 74.61 | 84.34 | 89.01 | - | - | Download CIF |
| MACE | P-1 (2) | 9.297 | 10.233 | 11.071 | 74.35 | 85.35 | 89.55 | -677.730 eV | 0.63% | Download CIF |
| MACE-OFF | P-1 (2) | 9.049 | 9.733 | 10.910 | 74.65 | 85.26 | 89.62 | -68771.413 kJ/mol | 1.20% | Download CIF |
| UMA Best | P-1 (2) | 9.290 | 10.089 | 10.964 | 74.61 | 84.34 | 89.03 | -675.596 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.078 | 10.374 | 11.186 | 104.70 | 96.77 | 91.61 | -677.356 eV | 5.39% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.878 | 10.034 | 11.053 | 104.71 | 96.02 | 91.42 | -68771.259 kJ/mol | 5.05% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.158 | 10.211 | 11.047 | 104.78 | 96.87 | 91.07 | -675.518 eV | 4.73% | 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.