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) | 13.520 | 14.630 | 14.690 | 99.40 | 106.06 | 113.99 | - | - | Download CIF |
| MACE | P-1 (2) | 13.277 | 13.820 | 14.868 | 98.33 | 114.57 | 105.91 | -1530.759 eV | 3.06% | Download CIF |
| MACE-OFF | P-1 (2) | 13.263 | 14.689 | 14.813 | 99.84 | 115.32 | 109.12 | -216832.749 kJ/mol | 1.87% | Download CIF |
| UMA | P-1 (2) | 13.548 | 14.600 | 15.014 | 118.97 | 94.40 | 112.02 | -1524.035 eV | 3.51% | Download CIF |
| GAFF+MACE | P-1 (2) | 13.182 | 14.423 | 14.791 | 99.81 | 112.18 | 107.41 | -1530.089 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 13.251 | 14.707 | 14.742 | 100.38 | 113.70 | 107.70 | -216832.567 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 13.321 | 14.720 | 14.911 | 99.35 | 112.97 | 109.57 | -1523.603 eV | 1.65% | 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.