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) | 9.773 | 13.558 | 14.651 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.427 | 12.218 | 14.669 | 90.00 | 90.00 | 90.00 | -1293.850 eV | 2.78% | Download CIF |
| MACE-OFF | Pbca (61) | 9.670 | 13.222 | 14.544 | 90.00 | 90.00 | 90.00 | -204298.620 kJ/mol | 0.71% | Download CIF |
| UMA Best | Pbca (61) | 9.810 | 13.601 | 14.744 | 90.00 | 90.00 | 90.00 | -1287.289 eV | 0.22% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.453 | 12.220 | 14.641 | 90.00 | 90.00 | 90.00 | -1293.848 eV | 2.82% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.915 | 13.138 | 14.380 | 90.00 | 90.00 | 90.00 | -204298.616 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.041 | 12.805 | 14.477 | 90.00 | 90.00 | 90.00 | -1286.367 eV | 3.29% | 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.