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) | 10.117 | 11.067 | 16.886 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.123 | 11.086 | 16.882 | 90.00 | 90.00 | 90.00 | -1280.071 eV | 0.04% | Download CIF |
| MACE-OFF | Pbca (61) | 10.221 | 10.758 | 15.762 | 90.00 | 90.00 | 90.00 | -132031.471 kJ/mol | 1.74% | Download CIF |
| UMA Best | Pbca (61) | 10.121 | 11.072 | 16.892 | 90.00 | 90.00 | 90.00 | -1277.929 eV | 0.02% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.946 | 11.312 | 15.162 | 90.00 | 90.00 | 90.00 | -1280.047 eV | 3.43% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.719 | 11.029 | 15.060 | 90.00 | 90.00 | 90.00 | -132030.893 kJ/mol | 2.85% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.950 | 11.147 | 15.248 | 90.00 | 90.00 | 90.00 | -1277.769 eV | 3.11% | 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.