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) | 5.521 | 12.523 | 12.708 | 69.83 | 82.94 | 79.57 | - | - | Download CIF |
| MACE | P-1 (2) | 5.318 | 12.114 | 12.531 | 71.39 | 84.33 | 78.11 | -538.757 eV | 1.80% | Download CIF |
| MACE-OFF | P-1 (2) | 5.413 | 12.210 | 12.629 | 69.31 | 83.62 | 80.06 | -55852.784 kJ/mol | 1.01% | Download CIF |
| UMA Best | P-1 (2) | 5.522 | 12.523 | 12.722 | 69.81 | 82.94 | 79.55 | -535.952 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.195 | 12.283 | 12.637 | 70.50 | 84.31 | 80.13 | -538.559 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.332 | 12.388 | 12.734 | 69.53 | 82.97 | 82.32 | -55852.664 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.439 | 12.590 | 12.861 | 69.63 | 82.31 | 81.46 | -535.889 eV | 0.79% | 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.