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) | 6.210 | 13.608 | 13.398 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.138 | 13.876 | 12.924 | 90.00 | 90.00 | 90.00 | -788.964 eV | 1.11% | Download CIF |
| MACE-OFF | Pbca (61) | 6.073 | 13.257 | 13.487 | 90.00 | 90.00 | 90.00 | -90831.636 kJ/mol | 0.91% | Download CIF |
| UMA Best | Pbca (61) | 6.214 | 13.606 | 13.395 | 90.00 | 90.00 | 90.00 | -790.871 eV | 0.02% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.411 | 13.469 | 12.786 | 90.00 | 90.00 | 90.00 | -788.871 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.550 | 12.899 | 13.052 | 90.00 | 90.00 | 90.00 | -90831.362 kJ/mol | 2.21% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.534 | 13.301 | 13.167 | 90.00 | 90.00 | 90.00 | -790.764 eV | 1.53% | 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.