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) | 5.633 | 7.217 | 12.180 | 81.14 | 78.94 | 72.55 | - | - | Download CIF |
| MACE Best | P-1 (2) | 5.586 | 7.214 | 12.120 | 81.66 | 79.41 | 71.68 | -319.629 eV | 0.40% | Download CIF |
| MACE-OFF | P-1 (2) | 4.184 | 5.906 | 12.686 | 85.14 | 84.28 | 89.18 | -25731.480 kJ/mol | 10.41% | Download CIF |
| UMA | P-1 (2) | 5.680 | 7.556 | 12.283 | 83.92 | 84.71 | 70.68 | -317.768 eV | 2.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.426 | 7.192 | 12.089 | 81.98 | 77.30 | 72.32 | -319.566 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.410 | 7.163 | 11.841 | 84.56 | 83.71 | 70.04 | -26311.514 kJ/mol | 2.24% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.726 | 7.457 | 12.289 | 83.86 | 82.21 | 70.76 | -317.778 eV | 1.70% | 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.