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) | 7.589 | 26.874 | 14.283 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 7.592 | 26.849 | 14.263 | 90.00 | 90.00 | 90.00 | -2006.048 eV | 0.05% | Download CIF |
| MACE-OFF | Pbca (61) | 7.462 | 26.679 | 14.278 | 90.00 | 90.00 | 90.00 | -251396.593 kJ/mol | 0.40% | Download CIF |
| UMA | Pbca (61) | 7.669 | 26.906 | 14.324 | 90.00 | 90.00 | 90.00 | -2000.388 eV | 0.24% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.743 | 26.354 | 14.250 | 90.00 | 90.00 | 90.00 | -2006.077 eV | 0.70% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.604 | 25.872 | 14.420 | 90.00 | 90.00 | 90.00 | -251396.803 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.720 | 26.361 | 14.582 | 90.00 | 90.00 | 90.00 | -2000.158 eV | 0.96% | 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.