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) | 8.984 | 21.902 | 20.740 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.017 | 21.820 | 20.172 | 90.00 | 90.00 | 90.00 | -2644.797 eV | 0.58% | Download CIF |
| MACE-OFF | Pbca (61) | 8.898 | 21.750 | 20.676 | 90.00 | 90.00 | 90.00 | -278622.035 kJ/mol | 0.33% | Download CIF |
| UMA Best | Pbca (61) | 8.886 | 21.896 | 20.785 | 90.00 | 90.00 | 90.00 | -2637.268 eV | 0.22% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.227 | 22.386 | 18.544 | 90.00 | 90.00 | 90.00 | -2646.016 eV | 2.58% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.012 | 21.603 | 19.763 | 90.00 | 90.00 | 90.00 | -278622.281 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.151 | 21.858 | 20.017 | 90.00 | 90.00 | 90.00 | -2637.066 eV | 0.92% | 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.