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) | 7.367 | 20.407 | 15.222 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.338 | 20.085 | 14.911 | 90.00 | 90.00 | 90.00 | -1497.166 eV | 0.67% | Download CIF |
| MACE-OFF | Pbca (61) | 7.207 | 20.154 | 14.918 | 90.00 | 90.00 | 90.00 | -210175.339 kJ/mol | 0.90% | Download CIF |
| UMA Best | Pbca (61) | 7.308 | 20.370 | 15.197 | 90.00 | 90.00 | 90.00 | -1492.611 eV | 0.19% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.531 | 20.020 | 14.340 | 90.00 | 90.00 | 90.00 | -1497.937 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.264 | 19.912 | 14.802 | 90.00 | 90.00 | 90.00 | -210175.361 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.543 | 19.930 | 14.924 | 90.00 | 90.00 | 90.00 | -1492.342 eV | 1.11% | 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.