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) | 8.637 | 11.715 | 16.088 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.024 | 11.195 | 15.590 | 90.00 | 90.00 | 90.00 | -951.113 eV | 2.00% | Download CIF |
| MACE-OFF | Pbca (61) | 8.639 | 11.744 | 15.909 | 90.00 | 90.00 | 90.00 | -147442.670 kJ/mol | 0.23% | Download CIF |
| UMA Best | Pbca (61) | 8.683 | 11.723 | 16.109 | 90.00 | 90.00 | 90.00 | -946.852 eV | 0.12% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.707 | 12.246 | 14.535 | 90.00 | 90.00 | 90.00 | -950.670 eV | 2.50% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.641 | 12.425 | 14.649 | 90.00 | 90.00 | 90.00 | -147442.387 kJ/mol | 2.51% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.775 | 12.710 | 14.939 | 90.00 | 90.00 | 90.00 | -946.314 eV | 2.87% | 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.