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) | 7.941 | 9.470 | 31.167 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.865 | 9.298 | 30.707 | 90.00 | 90.00 | 90.00 | -1524.098 eV | 0.71% | Download CIF |
| MACE-OFF | Pbca (61) | 7.910 | 9.393 | 29.516 | 90.00 | 90.00 | 90.00 | -182235.538 kJ/mol | 1.08% | Download CIF |
| UMA Best | Pbca (61) | 7.959 | 9.383 | 31.175 | 90.00 | 90.00 | 90.00 | -1519.084 eV | 0.19% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.838 | 9.227 | 30.412 | 90.00 | 90.00 | 90.00 | -1524.030 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.861 | 9.391 | 29.575 | 90.00 | 90.00 | 90.00 | -182235.564 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.872 | 9.374 | 30.471 | 90.00 | 90.00 | 90.00 | -1519.113 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.