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) | 7.039 | 5.851 | 40.668 | 90.00 | 90.51 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.055 | 5.830 | 40.012 | 90.00 | 90.56 | 90.00 | -1146.583 eV | 0.37% | Download CIF |
| MACE-OFF | P21 (4) | 6.607 | 5.819 | 40.144 | 90.00 | 90.87 | 90.00 | -123464.285 kJ/mol | 1.36% | Download CIF |
| UMA Best | P21 (4) | 7.040 | 5.853 | 40.682 | 90.00 | 90.50 | 90.00 | -1142.716 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 7.032 | 5.803 | 40.581 | 90.00 | 94.87 | 90.00 | -1146.346 eV | 0.59% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.587 | 5.818 | 40.448 | 90.00 | 93.44 | 90.00 | -123464.089 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21 (4) | 7.049 | 5.909 | 40.732 | 90.00 | 94.41 | 90.00 | -1142.516 eV | 0.58% | 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.