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) | 6.320 | 6.618 | 8.872 | 84.24 | 89.86 | 89.24 | - | - | Download CIF |
| MACE | P-1 (2) | 5.989 | 6.455 | 8.668 | 96.92 | 90.34 | 90.89 | -239.657 eV | 3.04% | Download CIF |
| MACE-OFF | P-1 (2) | 6.158 | 6.458 | 8.617 | 96.46 | 90.60 | 91.01 | -26930.134 kJ/mol | 2.67% | Download CIF |
| UMA Best | P-1 (2) | 6.335 | 6.627 | 8.888 | 84.28 | 89.89 | 89.18 | -237.600 eV | 0.11% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.990 | 6.738 | 8.344 | 96.67 | 95.09 | 90.87 | -239.625 eV | 3.95% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.219 | 6.811 | 8.253 | 84.30 | 81.79 | 88.71 | -26930.099 kJ/mol | 2.72% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.339 | 7.445 | 8.377 | 83.66 | 81.94 | 87.10 | -237.430 eV | 4.05% | 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.