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) | 8.268 | 8.789 | 8.932 | 108.12 | 113.25 | 95.19 | - | - | Download CIF |
| MACE | P-1 (2) | 7.798 | 8.618 | 9.006 | 112.94 | 110.04 | 97.29 | -348.072 eV | 2.35% | Download CIF |
| MACE-OFF | P-1 (2) | 7.778 | 8.648 | 8.888 | 112.25 | 112.57 | 91.80 | -52483.811 kJ/mol | 2.10% | Download CIF |
| UMA Best | P-1 (2) | 8.214 | 8.746 | 8.892 | 108.24 | 113.21 | 95.01 | -346.125 eV | 0.30% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.346 | 8.968 | 9.034 | 63.95 | 67.85 | 87.50 | -348.048 eV | 11.39% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.817 | 8.644 | 8.822 | 112.59 | 111.80 | 92.63 | -52483.793 kJ/mol | 2.17% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.198 | 8.730 | 8.890 | 108.25 | 113.25 | 94.74 | -346.099 eV | 0.39% | 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.