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) | 15.052 | 22.270 | 17.684 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 14.825 | 21.867 | 17.474 | 90.00 | 90.00 | 90.00 | -3775.627 eV | 0.75% | Download CIF |
| MACE-OFF | Pbca (61) | 14.888 | 22.072 | 17.457 | 90.00 | 90.00 | 90.00 | -423690.600 kJ/mol | 0.54% | Download CIF |
| UMA Best | Pbca (61) | 14.984 | 22.163 | 17.646 | 90.00 | 90.00 | 90.00 | -3762.463 eV | 0.19% | Download CIF |
| GAFF+MACE | Pbca (61) | 15.032 | 21.872 | 16.791 | 90.00 | 90.00 | 90.00 | -3775.170 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 14.793 | 21.784 | 16.417 | 90.00 | 90.00 | 90.00 | -423691.213 kJ/mol | 1.84% | Download CIF |
| GAFF+UMA | Pbca (61) | 15.115 | 22.050 | 16.792 | 90.00 | 90.00 | 90.00 | -3762.009 eV | 1.07% | 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.