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) | 8.132 | 12.110 | 12.556 | 118.78 | 90.64 | 105.67 | - | - | Download CIF |
| MACE | P-1 (2) | 7.844 | 12.065 | 12.160 | 117.82 | 92.19 | 105.13 | -675.790 eV | 1.46% | Download CIF |
| MACE-OFF | P-1 (2) | 7.364 | 11.260 | 11.968 | 66.09 | 73.90 | 78.06 | -82112.047 kJ/mol | 12.51% | Download CIF |
| UMA Best | P-1 (2) | 8.129 | 12.104 | 12.557 | 118.78 | 90.66 | 105.65 | -673.875 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.828 | 12.071 | 12.240 | 118.44 | 91.34 | 104.68 | -675.581 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.978 | 11.983 | 12.393 | 61.14 | 74.04 | 75.50 | -82752.317 kJ/mol | 10.37% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.102 | 12.101 | 12.558 | 61.22 | 74.11 | 74.40 | -673.823 eV | 9.83% | 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.