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) | 11.672 | 11.817 | 14.791 | 109.53 | 103.39 | 90.95 | - | - | Download CIF |
| MACE | P-1 (2) | 11.646 | 11.826 | 14.787 | 110.25 | 104.09 | 91.36 | -1265.995 eV | 0.22% | Download CIF |
| MACE-OFF | P-1 (2) | 11.531 | 11.707 | 14.655 | 109.75 | 103.23 | 90.88 | -140471.997 kJ/mol | 0.55% | Download CIF |
| UMA Best | P-1 (2) | 11.676 | 11.819 | 14.795 | 109.52 | 103.39 | 90.95 | -1260.898 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.746 | 11.887 | 14.732 | 110.54 | 104.57 | 91.07 | -1265.990 eV | 0.48% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.500 | 11.685 | 14.499 | 110.32 | 102.82 | 90.20 | -140472.017 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.774 | 12.064 | 14.495 | 70.52 | 76.01 | 89.77 | -1260.781 eV | 7.08% | 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.