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) | 8.305 | 11.060 | 66.794 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.059 | 10.908 | 66.721 | 90.00 | 90.00 | 90.00 | -4259.178 eV | 0.74% | Download CIF |
| MACE-OFF | Pbca (61) | 7.801 | 10.716 | 66.780 | 90.00 | 90.00 | 90.00 | -392404.632 kJ/mol | 1.53% | Download CIF |
| UMA | Pbca (61) | 8.073 | 11.026 | 67.149 | 90.00 | 90.00 | 90.00 | -4250.980 eV | 0.60% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.098 | 10.854 | 66.582 | 90.00 | 90.00 | 90.00 | -4259.176 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.844 | 10.808 | 66.590 | 90.00 | 90.00 | 90.00 | -392404.193 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA Best | Pbca (61) | 8.124 | 11.086 | 66.948 | 90.00 | 90.00 | 90.00 | -4250.824 eV | 0.44% | 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.