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) | 7.871 | 27.380 | 13.579 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.886 | 26.033 | 13.580 | 90.00 | 90.00 | 90.00 | -1926.892 eV | 0.85% | Download CIF |
| MACE-OFF | Pbca (61) | 7.658 | 26.623 | 13.567 | 90.00 | 90.00 | 90.00 | -231255.574 kJ/mol | 0.93% | Download CIF |
| UMA Best | Pbca (61) | 7.871 | 27.383 | 13.583 | 90.00 | 90.00 | 90.00 | -1922.529 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.886 | 26.057 | 13.550 | 90.00 | 90.00 | 90.00 | -1926.887 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.695 | 26.295 | 13.514 | 90.00 | 90.00 | 90.00 | -231255.580 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.893 | 27.063 | 13.521 | 90.00 | 90.00 | 90.00 | -1922.455 eV | 0.31% | 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.