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) | 8.170 | 10.159 | 17.568 | 102.16 | 102.68 | 91.02 | - | - | Download CIF |
| MACE | P-1 (2) | 8.254 | 9.905 | 17.077 | 106.21 | 101.69 | 91.43 | -950.436 eV | 1.56% | Download CIF |
| MACE-OFF | P-1 (2) | 8.065 | 9.659 | 16.900 | 77.52 | 78.71 | 89.38 | -88864.127 kJ/mol | 6.32% | Download CIF |
| UMA Best | P-1 (2) | 8.186 | 10.161 | 17.568 | 102.15 | 102.58 | 90.99 | -947.236 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.916 | 9.749 | 17.829 | 76.11 | 80.15 | 89.87 | -950.176 eV | 6.04% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.982 | 9.780 | 17.047 | 102.63 | 100.53 | 90.31 | -88863.996 kJ/mol | 1.81% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.089 | 10.140 | 17.566 | 103.22 | 101.82 | 90.42 | -947.121 eV | 0.43% | 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.