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) | 8.044 | 9.378 | 10.915 | 89.91 | 68.45 | 70.82 | - | - | Download CIF |
| MACE | P-1 (2) | 7.622 | 8.559 | 11.008 | 74.55 | 71.01 | 72.40 | -516.107 eV | 4.28% | Download CIF |
| MACE-OFF | P-1 (2) | 7.883 | 9.028 | 10.548 | 77.00 | 69.05 | 72.18 | -57294.337 kJ/mol | 2.89% | Download CIF |
| UMA Best | P-1 (2) | 8.023 | 9.357 | 10.881 | 76.10 | 68.44 | 70.86 | -513.516 eV | 1.42% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.627 | 9.029 | 10.811 | 72.85 | 70.57 | 71.57 | -515.941 eV | 3.49% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.820 | 9.234 | 10.710 | 91.73 | 110.76 | 109.37 | -57294.253 kJ/mol | 8.69% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.959 | 9.388 | 10.877 | 91.62 | 110.80 | 109.84 | -513.487 eV | 7.94% | 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.