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) | 9.471 | 13.196 | 17.773 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.413 | 12.433 | 17.882 | 90.00 | 90.00 | 90.00 | -1542.958 eV | 1.17% | Download CIF |
| MACE-OFF | Pbca (61) | 9.259 | 12.877 | 17.322 | 90.00 | 90.00 | 90.00 | -177958.161 kJ/mol | 1.20% | Download CIF |
| UMA Best | Pbca (61) | 9.323 | 13.117 | 17.685 | 90.00 | 90.00 | 90.00 | -1538.834 eV | 0.44% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.417 | 12.435 | 17.840 | 90.00 | 90.00 | 90.00 | -1542.957 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.289 | 12.703 | 17.370 | 90.00 | 90.00 | 90.00 | -177958.095 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.437 | 12.793 | 17.653 | 90.00 | 90.00 | 90.00 | -1538.728 eV | 0.68% | 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.