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) | 7.617 | 11.150 | 15.018 | 100.89 | 91.80 | 108.33 | - | - | Download CIF |
| MACE | P-1 (2) | 7.552 | 11.262 | 14.749 | 103.59 | 91.22 | 109.05 | -846.774 eV | 0.98% | Download CIF |
| MACE-OFF | P-1 (2) | 7.482 | 11.083 | 14.785 | 100.81 | 94.44 | 107.55 | -95134.290 kJ/mol | 0.98% | Download CIF |
| UMA Best | P-1 (2) | 7.621 | 11.161 | 15.028 | 100.88 | 91.80 | 108.34 | -843.842 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.027 | 10.476 | 15.266 | 93.00 | 90.96 | 106.62 | -845.746 eV | 3.15% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.365 | 10.269 | 14.391 | 91.53 | 91.89 | 103.87 | -95133.434 kJ/mol | 4.94% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.299 | 10.534 | 15.063 | 91.14 | 92.58 | 105.61 | -842.846 eV | 3.69% | 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.