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) | 9.072 | 9.791 | 14.085 | 89.66 | 77.66 | 82.93 | - | - | Download CIF |
| MACE | P-1 (2) | 9.078 | 9.742 | 14.980 | 86.71 | 77.58 | 70.13 | -787.268 eV | 2.62% | Download CIF |
| MACE-OFF | P-1 (2) | 8.973 | 9.699 | 13.816 | 88.50 | 75.95 | 83.07 | -111527.056 kJ/mol | 0.94% | Download CIF |
| UMA Best | P-1 (2) | 9.067 | 9.769 | 14.300 | 89.14 | 77.99 | 82.62 | -786.390 eV | 0.41% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.244 | 9.792 | 14.346 | 90.25 | 102.13 | 109.09 | -787.012 eV | 5.37% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.863 | 9.751 | 13.828 | 89.19 | 74.97 | 81.52 | -111527.037 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.081 | 9.891 | 14.136 | 89.15 | 76.55 | 80.54 | -786.186 eV | 0.62% | 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.