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) | 13.265 | 16.077 | 13.676 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 13.365 | 16.313 | 13.543 | 90.00 | 90.00 | 90.00 | -1942.662 eV | 0.53% | Download CIF |
| MACE-OFF | Pbca (61) | 13.322 | 16.112 | 13.420 | 90.00 | 90.00 | 90.00 | -260270.023 kJ/mol | 0.42% | Download CIF |
| UMA Best | Pbca (61) | 13.246 | 16.431 | 13.690 | 90.00 | 90.00 | 90.00 | -1933.953 eV | 0.41% | Download CIF |
| GAFF+MACE | Pbca (61) | 13.068 | 16.859 | 13.367 | 90.00 | 90.00 | 90.00 | -1942.693 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 13.201 | 16.359 | 13.335 | 90.00 | 90.00 | 90.00 | -260270.015 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | Pbca (61) | 13.055 | 16.764 | 13.589 | 90.00 | 90.00 | 90.00 | -1933.861 eV | 1.08% | 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.