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) | 13.898 | 14.180 | 14.604 | 112.96 | 107.75 | 103.73 | - | - | Download CIF |
| MACE | P-1 (2) | 13.733 | 14.162 | 14.232 | 110.65 | 105.69 | 101.74 | -1572.591 eV | 1.23% | Download CIF |
| MACE-OFF | P-1 (2) | 13.604 | 13.747 | 14.533 | 113.28 | 108.57 | 103.54 | -162622.636 kJ/mol | 1.07% | Download CIF |
| UMA Best | P-1 (2) | 13.900 | 14.181 | 14.609 | 112.96 | 107.76 | 103.72 | -1566.868 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 13.974 | 14.770 | 14.778 | 103.78 | 109.86 | 111.73 | -1571.430 eV | 2.77% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 13.673 | 13.832 | 14.750 | 102.57 | 112.44 | 110.68 | -162621.981 kJ/mol | 2.88% | Download CIF |
| GAFF+UMA | P-1 (2) | 14.007 | 14.193 | 14.826 | 102.59 | 111.95 | 110.93 | -1566.232 eV | 2.42% | 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.