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) | 9.279 | 17.285 | 28.874 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.929 | 17.179 | 28.339 | 90.00 | 90.00 | 90.00 | -3046.739 eV | 1.04% | Download CIF |
| MACE-OFF | Pbca (61) | 9.140 | 16.992 | 28.286 | 90.00 | 90.00 | 90.00 | -341151.795 kJ/mol | 0.87% | Download CIF |
| UMA Best | Pbca (61) | 9.212 | 17.172 | 28.747 | 90.00 | 90.00 | 90.00 | -3034.103 eV | 0.30% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.807 | 17.359 | 28.117 | 90.00 | 90.00 | 90.00 | -3046.869 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.991 | 16.721 | 28.050 | 90.00 | 90.00 | 90.00 | -341152.130 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.143 | 17.043 | 28.506 | 90.00 | 90.00 | 90.00 | -3034.077 eV | 0.69% | 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.