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) | 6.700 | 9.210 | 15.040 | 78.47 | 78.31 | 89.31 | - | - | Download CIF |
| MACE | P-1 (2) | 6.877 | 9.143 | 14.849 | 79.11 | 77.61 | 89.97 | -608.501 eV | 0.96% | Download CIF |
| MACE-OFF | P-1 (2) | 6.591 | 9.199 | 15.069 | 78.56 | 77.94 | 88.21 | -94688.239 kJ/mol | 0.47% | Download CIF |
| UMA Best | P-1 (2) | 6.707 | 9.211 | 15.010 | 78.75 | 78.18 | 89.28 | -606.422 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.600 | 8.985 | 13.381 | 92.86 | 93.43 | 107.94 | -608.554 eV | 8.94% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.332 | 9.173 | 14.915 | 90.38 | 101.87 | 111.91 | -94687.916 kJ/mol | 7.15% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.177 | 9.402 | 14.753 | 93.54 | 101.36 | 104.54 | -606.162 eV | 6.79% | 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.