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) | 8.762 | 8.874 | 12.804 | 87.02 | 71.11 | 61.26 | - | - | Download CIF |
| MACE | P-1 (2) | 8.706 | 8.807 | 12.827 | 76.25 | 74.47 | 61.97 | -588.324 eV | 1.64% | Download CIF |
| MACE-OFF | P-1 (2) | 8.588 | 8.700 | 12.619 | 75.87 | 71.21 | 60.85 | -65386.005 kJ/mol | 1.98% | Download CIF |
| UMA Best | P-1 (2) | 8.771 | 8.886 | 12.821 | 87.03 | 71.15 | 61.27 | -587.395 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.608 | 8.816 | 12.784 | 76.43 | 78.26 | 62.84 | -588.341 eV | 2.22% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.484 | 8.718 | 12.675 | 78.25 | 72.34 | 61.11 | -65385.988 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.669 | 8.953 | 12.897 | 78.22 | 73.94 | 61.41 | -587.244 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.