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) | 7.387 | 8.059 | 10.856 | 96.71 | 104.96 | 105.02 | - | - | Download CIF |
| MACE | P-1 (2) | 7.389 | 8.595 | 10.246 | 92.02 | 107.98 | 113.69 | -385.350 eV | 3.56% | Download CIF |
| MACE-OFF | P-1 (2) | 7.371 | 7.931 | 10.902 | 98.57 | 104.92 | 104.95 | -50318.747 kJ/mol | 0.56% | Download CIF |
| UMA Best | P-1 (2) | 7.427 | 8.087 | 10.880 | 96.67 | 104.86 | 105.09 | -383.439 eV | 0.20% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.179 | 7.872 | 10.730 | 98.26 | 104.30 | 106.20 | -385.143 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.435 | 7.737 | 10.937 | 100.07 | 104.77 | 102.33 | -50318.687 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.700 | 7.985 | 11.028 | 98.35 | 104.53 | 102.92 | -383.375 eV | 1.51% | 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.