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) | 6.064 | 11.518 | 15.810 | 104.56 | 95.42 | 104.91 | - | - | Download CIF |
| MACE | P-1 (2) | 5.947 | 11.137 | 15.526 | 105.02 | 95.63 | 103.91 | -682.960 eV | 1.33% | Download CIF |
| MACE-OFF | P-1 (2) | 5.960 | 11.144 | 15.416 | 104.12 | 95.36 | 105.41 | -74760.885 kJ/mol | 1.34% | Download CIF |
| UMA Best | P-1 (2) | 6.064 | 11.522 | 15.812 | 104.56 | 95.40 | 104.92 | -680.368 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.920 | 11.008 | 15.455 | 104.09 | 95.82 | 103.84 | -682.922 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.886 | 11.019 | 15.500 | 98.04 | 99.79 | 104.65 | -74760.809 kJ/mol | 2.57% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.052 | 11.214 | 15.706 | 98.70 | 99.82 | 104.98 | -680.284 eV | 1.54% | 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.