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) | 3.780 | 8.886 | 9.460 | 83.32 | 85.32 | 79.65 | - | - | Download CIF |
| MACE | P-1 (2) | 3.986 | 7.807 | 9.105 | 88.74 | 88.79 | 79.32 | -190.982 eV | 4.41% | Download CIF |
| MACE-OFF | P-1 (2) | 3.639 | 8.159 | 9.506 | 81.71 | 88.93 | 89.92 | -26735.367 kJ/mol | 3.50% | Download CIF |
| UMA Best | P-1 (2) | 3.783 | 8.918 | 9.445 | 83.30 | 85.28 | 79.84 | -192.749 eV | 0.12% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.700 | 8.674 | 9.045 | 81.67 | 84.61 | 84.18 | -190.748 eV | 2.12% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 3.670 | 8.289 | 9.244 | 83.21 | 85.62 | 87.68 | -26735.331 kJ/mol | 2.77% | Download CIF |
| GAFF+UMA | P1 (1) | 3.787 | 8.491 | 9.341 | 83.44 | 86.40 | 86.18 | -192.700 eV | 1.70% | 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.