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) | 7.338 | 19.339 | 11.180 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.407 | 18.653 | 11.166 | 90.00 | 90.00 | 90.00 | -1082.244 eV | 0.77% | Download CIF |
| MACE-OFF | Pbca (61) | 7.163 | 19.271 | 11.020 | 90.00 | 90.00 | 90.00 | -120575.261 kJ/mol | 0.69% | Download CIF |
| UMA Best | Pbca (61) | 7.317 | 19.272 | 11.150 | 90.00 | 90.00 | 90.00 | -1075.189 eV | 0.15% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.395 | 18.756 | 11.129 | 90.00 | 90.00 | 90.00 | -1082.218 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.161 | 19.422 | 10.982 | 90.00 | 90.00 | 90.00 | -120575.250 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.295 | 19.460 | 11.085 | 90.00 | 90.00 | 90.00 | -1075.078 eV | 0.34% | 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.