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) | 9.718 | 12.039 | 29.641 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.347 | 11.406 | 29.089 | 90.00 | 90.00 | 90.00 | -2372.203 eV | 1.82% | Download CIF |
| MACE-OFF | Pbca (61) | 9.393 | 11.485 | 29.189 | 90.00 | 90.00 | 90.00 | -225840.386 kJ/mol | 1.58% | Download CIF |
| UMA Best | Pbca (61) | 9.608 | 11.873 | 29.513 | 90.00 | 90.00 | 90.00 | -2362.333 eV | 0.49% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.342 | 11.416 | 29.065 | 90.00 | 90.00 | 90.00 | -2372.193 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.428 | 11.475 | 29.064 | 90.00 | 90.00 | 90.00 | -225840.319 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.600 | 11.927 | 29.215 | 90.00 | 90.00 | 90.00 | -2362.237 eV | 0.60% | 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.