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 | Pbca (61) | 12.962 | 22.246 | 13.460 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 12.731 | 22.011 | 13.260 | 90.00 | 90.00 | 90.00 | -2552.574 eV | 0.72% | Download CIF |
| MACE-OFF | Pbca (61) | 12.493 | 22.165 | 13.147 | 90.00 | 90.00 | 90.00 | -242407.207 kJ/mol | 1.05% | Download CIF |
| UMA Best | Pbca (61) | 12.847 | 22.208 | 13.422 | 90.00 | 90.00 | 90.00 | -2544.407 eV | 0.22% | Download CIF |
| GAFF+MACE | Pbca (61) | 12.626 | 22.262 | 13.275 | 90.00 | 90.00 | 90.00 | -2552.359 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 12.295 | 22.223 | 13.142 | 90.00 | 90.00 | 90.00 | -242407.370 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | Pbca (61) | 12.617 | 22.424 | 13.339 | 90.00 | 90.00 | 90.00 | -2544.370 eV | 0.73% | 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.