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) | 6.395 | 12.247 | 13.661 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.529 | 11.581 | 13.617 | 90.00 | 90.00 | 90.00 | -761.568 eV | 1.31% | Download CIF |
| MACE-OFF | Pbca (61) | 6.460 | 11.778 | 13.546 | 90.00 | 90.00 | 90.00 | -98898.026 kJ/mol | 0.95% | Download CIF |
| UMA Best | Pbca (61) | 6.382 | 12.500 | 13.782 | 90.00 | 90.00 | 90.00 | -761.436 eV | 0.52% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.481 | 11.545 | 13.780 | 90.00 | 90.00 | 90.00 | -761.518 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.432 | 11.793 | 13.685 | 90.00 | 90.00 | 90.00 | -98898.024 kJ/mol | 0.74% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.328 | 12.493 | 13.959 | 90.00 | 90.00 | 90.00 | -761.413 eV | 0.87% | 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.