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) | 9.057 | 11.658 | 25.697 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.184 | 11.431 | 25.511 | 90.00 | 90.00 | 90.00 | -1861.256 eV | 0.68% | Download CIF |
| MACE-OFF | Pbca (61) | 8.952 | 11.708 | 24.812 | 90.00 | 90.00 | 90.00 | -240197.881 kJ/mol | 0.84% | Download CIF |
| UMA Best | Pbca (61) | 9.059 | 11.660 | 25.703 | 90.00 | 90.00 | 90.00 | -1850.385 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.126 | 11.435 | 25.522 | 90.00 | 90.00 | 90.00 | -1861.342 eV | 0.56% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.813 | 11.773 | 25.108 | 90.00 | 90.00 | 90.00 | -240197.756 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.029 | 11.785 | 25.547 | 90.00 | 90.00 | 90.00 | -1850.311 eV | 0.33% | 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.