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) | 7.300 | 32.941 | 9.890 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.710 | 32.336 | 9.759 | 90.00 | 90.00 | 90.00 | -1627.551 eV | 1.46% | Download CIF |
| MACE-OFF | Pbca (61) | 7.160 | 32.773 | 9.721 | 90.00 | 90.00 | 90.00 | -187038.901 kJ/mol | 0.69% | Download CIF |
| UMA Best | Pbca (61) | 7.307 | 32.963 | 9.897 | 90.00 | 90.00 | 90.00 | -1624.182 eV | 0.04% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.758 | 31.899 | 9.790 | 90.00 | 90.00 | 90.00 | -1627.534 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.155 | 32.495 | 9.773 | 90.00 | 90.00 | 90.00 | -187038.903 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.345 | 32.697 | 9.957 | 90.00 | 90.00 | 90.00 | -1624.135 eV | 0.34% | 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.