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) | 10.908 | 11.384 | 11.646 | 64.79 | 86.64 | 72.37 | - | - | Download CIF |
| MACE | P-1 (2) | 10.746 | 11.037 | 11.786 | 64.76 | 72.44 | 87.84 | -800.146 eV | 3.71% | Download CIF |
| MACE-OFF | P-1 (2) | 10.671 | 10.992 | 11.861 | 64.34 | 89.77 | 75.59 | -103475.679 kJ/mol | 1.87% | Download CIF |
| UMA Best | P-1 (2) | 11.012 | 11.617 | 11.969 | 63.86 | 86.36 | 72.09 | -798.895 eV | 1.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.614 | 11.185 | 11.779 | 115.81 | 105.41 | 90.07 | -800.136 eV | 9.03% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.317 | 10.896 | 12.026 | 65.90 | 79.14 | 83.16 | -103475.657 kJ/mol | 3.96% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.603 | 11.332 | 12.209 | 66.70 | 79.69 | 81.91 | -798.780 eV | 3.05% | 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.