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) | 7.363 | 7.876 | 7.876 | 99.97 | 109.45 | 109.45 | - | - | Download CIF |
| MACE | P-1 (2) | 7.380 | 7.782 | 7.785 | 98.72 | 109.87 | 109.69 | -251.682 eV | 0.61% | Download CIF |
| MACE-OFF | C2/c (15) | 8.936 | 11.896 | 7.411 | 90.00 | 121.12 | 90.00 | -59650.905 kJ/mol | 16.86% | Download CIF |
| UMA Best | P-1 (2) | 7.344 | 7.860 | 7.862 | 99.98 | 109.55 | 109.52 | -251.145 eV | 0.12% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.369 | 7.750 | 7.812 | 98.43 | 108.62 | 110.76 | -251.680 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.263 | 7.739 | 7.767 | 100.49 | 109.16 | 109.33 | -30075.933 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.375 | 7.852 | 7.888 | 99.84 | 110.20 | 109.77 | -251.140 eV | 0.21% | 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.