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) | 6.233 | 10.641 | 14.154 | 100.75 | 94.85 | 105.37 | - | - | Download CIF |
| MACE | P-1 (2) | 6.344 | 10.640 | 13.887 | 101.05 | 94.31 | 107.09 | -591.901 eV | 0.85% | Download CIF |
| MACE-OFF | P-1 (2) | 6.109 | 10.539 | 14.028 | 100.89 | 95.54 | 106.49 | -65579.665 kJ/mol | 0.82% | Download CIF |
| UMA Best | P-1 (2) | 6.240 | 10.651 | 14.167 | 100.79 | 94.87 | 105.39 | -589.439 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.864 | 10.237 | 13.835 | 104.65 | 93.14 | 108.89 | -592.013 eV | 3.54% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.928 | 10.582 | 14.066 | 78.12 | 83.76 | 76.37 | -65579.637 kJ/mol | 6.82% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.988 | 10.830 | 14.380 | 78.43 | 83.93 | 75.24 | -589.376 eV | 7.09% | 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.