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) | 11.656 | 11.946 | 13.130 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.065 | 12.550 | 13.026 | 90.00 | 90.00 | 90.00 | -1171.913 eV | 1.82% | Download CIF |
| MACE-OFF | Pbca (61) | 11.375 | 11.754 | 12.819 | 90.00 | 90.00 | 90.00 | -201072.584 kJ/mol | 1.07% | Download CIF |
| UMA Best | Pbca (61) | 11.772 | 12.018 | 13.224 | 90.00 | 90.00 | 90.00 | -1152.610 eV | 0.39% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.128 | 12.606 | 12.888 | 90.00 | 90.00 | 90.00 | -1171.915 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.400 | 11.752 | 12.774 | 90.00 | 90.00 | 90.00 | -201072.577 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.938 | 12.135 | 13.266 | 90.00 | 90.00 | 90.00 | -1152.194 eV | 0.84% | 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.