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) | 6.842 | 8.434 | 12.639 | 82.19 | 79.85 | 85.04 | - | - | Download CIF |
| MACE | P-1 (2) | 6.599 | 8.259 | 12.527 | 83.42 | 78.43 | 84.78 | -473.403 eV | 1.36% | Download CIF |
| MACE-OFF | P-1 (2) | 6.515 | 8.409 | 12.309 | 82.38 | 79.69 | 83.66 | -49032.813 kJ/mol | 1.44% | Download CIF |
| UMA Best | P-1 (2) | 6.695 | 8.375 | 12.492 | 82.88 | 78.89 | 83.86 | -470.780 eV | 0.93% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.589 | 7.991 | 12.518 | 93.61 | 100.58 | 96.49 | -473.419 eV | 5.69% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.466 | 8.131 | 12.195 | 89.46 | 87.09 | 84.03 | -49032.796 kJ/mol | 3.54% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.616 | 8.276 | 12.384 | 88.34 | 87.69 | 84.18 | -470.647 eV | 2.58% | 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.