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 | P-1 (2) | 11.241 | 12.422 | 13.180 | 74.54 | 89.99 | 84.19 | - | - | Download CIF |
| MACE | P-1 (2) | 11.173 | 12.244 | 12.578 | 72.71 | 87.89 | 83.44 | -1142.299 eV | 1.54% | Download CIF |
| MACE-OFF | P-1 (2) | 10.176 | 11.427 | 11.594 | 89.74 | 80.50 | 85.90 | -109286.649 kJ/mol | 7.36% | Download CIF |
| UMA | P-1 (2) | 11.250 | 12.335 | 13.093 | 73.47 | 88.82 | 82.68 | -1137.955 eV | 0.59% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.188 | 12.232 | 12.495 | 73.68 | 87.81 | 82.29 | -1142.333 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.020 | 12.120 | 12.666 | 73.03 | 88.34 | 82.51 | -110909.085 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 11.272 | 12.355 | 13.045 | 73.70 | 88.92 | 83.16 | -1138.079 eV | 0.58% | 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.