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) | 8.184 | 18.875 | 11.785 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.189 | 18.936 | 11.799 | 90.00 | 90.00 | 90.00 | -1252.590 eV | 0.08% | Download CIF |
| MACE-OFF | Pbca (61) | 8.010 | 18.560 | 11.628 | 90.00 | 90.00 | 90.00 | -129109.522 kJ/mol | 0.85% | Download CIF |
| UMA Best | Pbca (61) | 8.189 | 18.905 | 11.795 | 90.00 | 90.00 | 90.00 | -1249.252 eV | 0.05% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.786 | 19.459 | 12.079 | 90.00 | 90.00 | 90.00 | -1252.278 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.604 | 19.066 | 12.050 | 90.00 | 90.00 | 90.00 | -129109.437 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.780 | 19.139 | 12.282 | 90.00 | 90.00 | 90.00 | -1249.161 eV | 1.76% | 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.