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) | 8.561 | 8.608 | 9.905 | 76.82 | 86.99 | 72.11 | - | - | Download CIF |
| MACE | P-1 (2) | 8.316 | 8.434 | 9.660 | 78.10 | 87.57 | 72.07 | -441.887 eV | 1.40% | Download CIF |
| MACE-OFF | P-1 (2) | 8.389 | 8.530 | 9.595 | 75.98 | 88.03 | 70.50 | -51650.434 kJ/mol | 1.33% | Download CIF |
| UMA Best | P-1 (2) | 8.559 | 8.608 | 9.885 | 76.81 | 87.09 | 72.01 | -439.757 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.696 | 9.121 | 9.536 | 77.10 | 88.80 | 72.69 | -441.886 eV | 3.55% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.701 | 9.198 | 9.774 | 70.56 | 77.55 | 89.83 | -51650.340 kJ/mol | 6.13% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.964 | 9.384 | 9.908 | 71.00 | 78.89 | 89.92 | -439.595 eV | 5.61% | 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.