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 | P21 (4) | 8.862 | 7.864 | 18.564 | 90.00 | 102.65 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.704 | 7.889 | 16.964 | 90.00 | 100.95 | 90.00 | -787.356 eV | 1.94% | Download CIF |
| MACE-OFF | P21 (4) | 8.802 | 7.860 | 18.285 | 90.00 | 102.86 | 90.00 | -101635.105 kJ/mol | 0.39% | Download CIF |
| UMA Best | P21 (4) | 8.876 | 7.876 | 18.572 | 90.00 | 102.68 | 90.00 | -785.409 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 8.630 | 7.919 | 16.909 | 90.00 | 99.28 | 90.00 | -787.355 eV | 2.35% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.670 | 8.041 | 17.941 | 90.00 | 100.67 | 90.00 | -101635.133 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P21 (4) | 8.849 | 8.065 | 18.091 | 90.00 | 99.57 | 90.00 | -785.053 eV | 1.16% | 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.