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) | 8.017 | 18.892 | 23.027 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.940 | 18.666 | 22.684 | 90.00 | 90.00 | 90.00 | -2293.146 eV | 0.61% | Download CIF |
| MACE-OFF | Pbca (61) | 7.730 | 18.727 | 22.966 | 90.00 | 90.00 | 90.00 | -232475.347 kJ/mol | 0.79% | Download CIF |
| UMA Best | Pbca (61) | 7.981 | 18.860 | 22.836 | 90.00 | 90.00 | 90.00 | -2287.624 eV | 0.24% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.249 | 18.566 | 22.509 | 90.00 | 90.00 | 90.00 | -2292.005 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.761 | 18.723 | 23.073 | 90.00 | 90.00 | 90.00 | -232473.388 kJ/mol | 0.71% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.132 | 18.760 | 23.064 | 90.00 | 90.00 | 90.00 | -2285.796 eV | 0.38% | 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.