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) | 7.723 | 7.823 | 12.454 | 80.87 | 78.94 | 80.37 | - | - | Download CIF |
| MACE | P-1 (2) | 7.599 | 7.625 | 12.299 | 78.31 | 81.24 | 80.66 | -469.895 eV | 1.37% | Download CIF |
| MACE-OFF | P-1 (2) | 7.671 | 7.679 | 12.175 | 81.09 | 78.21 | 78.57 | -56885.497 kJ/mol | 1.05% | Download CIF |
| UMA Best | P-1 (2) | 7.724 | 7.826 | 12.458 | 80.93 | 78.91 | 80.37 | -467.032 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.550 | 7.709 | 12.193 | 78.26 | 82.63 | 80.87 | -469.885 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.649 | 7.817 | 12.004 | 78.76 | 82.06 | 79.16 | -56885.497 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.696 | 7.855 | 12.230 | 78.82 | 83.34 | 79.90 | -467.033 eV | 1.06% | 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.