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) | 7.633 | 8.819 | 9.363 | 66.24 | 77.96 | 65.78 | - | - | Download CIF |
| MACE | P-1 (2) | 7.304 | 8.413 | 9.906 | 99.14 | 108.06 | 114.84 | -346.286 eV | 12.83% | Download CIF |
| MACE-OFF | P-1 (2) | 7.576 | 8.787 | 8.985 | 66.67 | 77.95 | 66.71 | -51341.375 kJ/mol | 0.98% | Download CIF |
| UMA Best | P-1 (2) | 7.640 | 8.819 | 9.376 | 66.24 | 78.02 | 65.82 | -345.800 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.237 | 8.533 | 9.819 | 64.58 | 77.33 | 65.53 | -346.164 eV | 2.45% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.539 | 8.557 | 9.171 | 65.70 | 83.58 | 68.22 | -51341.361 kJ/mol | 1.84% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.602 | 8.522 | 9.659 | 65.52 | 78.90 | 67.98 | -345.805 eV | 1.51% | 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.