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) | 6.835 | 9.322 | 12.012 | 104.54 | 101.60 | 90.79 | - | - | Download CIF |
| MACE | P-1 (2) | 6.950 | 8.286 | 11.471 | 107.91 | 98.37 | 90.58 | -433.462 eV | 3.51% | Download CIF |
| MACE-OFF | P-1 (2) | 6.813 | 9.021 | 11.960 | 70.42 | 78.52 | 87.10 | -46486.125 kJ/mol | 6.30% | Download CIF |
| UMA Best | P-1 (2) | 6.861 | 9.242 | 12.041 | 104.76 | 101.20 | 90.82 | -432.171 eV | 0.31% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.630 | 9.034 | 11.688 | 102.93 | 96.59 | 99.31 | -433.070 eV | 2.87% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.559 | 9.405 | 12.098 | 105.38 | 98.57 | 94.00 | -46485.758 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.687 | 9.360 | 12.201 | 104.90 | 98.96 | 94.11 | -431.927 eV | 1.28% | 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.