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) | 9.485 | 26.926 | 16.269 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.499 | 26.858 | 16.326 | 90.00 | 90.00 | 90.00 | -2946.672 eV | 0.13% | Download CIF |
| MACE-OFF | Pbca (61) | 9.351 | 26.527 | 15.912 | 90.00 | 90.00 | 90.00 | -280413.108 kJ/mol | 0.85% | Download CIF |
| UMA Best | Pbca (61) | 9.486 | 26.930 | 16.271 | 90.00 | 90.00 | 90.00 | -2933.694 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.564 | 26.990 | 16.187 | 90.00 | 90.00 | 90.00 | -2946.724 eV | 0.26% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.453 | 26.601 | 15.820 | 90.00 | 90.00 | 90.00 | -280413.069 kJ/mol | 0.72% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.537 | 27.009 | 16.129 | 90.00 | 90.00 | 90.00 | -2933.619 eV | 0.29% | 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.