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) | 10.430 | 11.728 | 12.268 | 108.31 | 98.34 | 115.66 | - | - | Download CIF |
| MACE | P-1 (2) | 10.129 | 11.618 | 12.247 | 109.41 | 100.13 | 114.36 | -788.794 eV | 1.05% | Download CIF |
| MACE-OFF | P-1 (2) | 9.630 | 10.687 | 11.553 | 64.96 | 72.61 | 63.47 | -78047.856 kJ/mol | 14.96% | Download CIF |
| UMA | P-1 (2) | 10.213 | 11.565 | 12.079 | 108.41 | 98.39 | 115.20 | -785.261 eV | 0.89% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.115 | 11.647 | 12.313 | 109.23 | 100.72 | 114.34 | -788.794 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.223 | 11.159 | 11.906 | 107.66 | 99.31 | 114.43 | -79161.957 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 10.314 | 11.547 | 12.127 | 107.82 | 98.47 | 115.71 | -785.205 eV | 0.70% | 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.