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) | 8.331 | 16.003 | 14.960 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.022 | 15.995 | 14.769 | 90.00 | 90.00 | 90.00 | -1407.324 eV | 0.84% | Download CIF |
| MACE-OFF | Pbca (61) | 8.197 | 15.880 | 14.415 | 90.00 | 90.00 | 90.00 | -163143.015 kJ/mol | 1.00% | Download CIF |
| UMA Best | Pbca (61) | 8.325 | 16.022 | 15.192 | 90.00 | 90.00 | 90.00 | -1403.554 eV | 0.29% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.977 | 15.936 | 14.701 | 90.00 | 90.00 | 90.00 | -1407.313 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.172 | 15.814 | 14.702 | 90.00 | 90.00 | 90.00 | -163142.920 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.257 | 15.911 | 15.428 | 90.00 | 90.00 | 90.00 | -1403.446 eV | 0.77% | 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.