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) | 9.169 | 9.702 | 10.523 | 92.44 | 93.62 | 112.09 | - | - | Download CIF |
| MACE | P-1 (2) | 9.265 | 9.746 | 10.626 | 91.74 | 93.67 | 114.75 | -547.143 eV | 0.73% | Download CIF |
| MACE-OFF | P-1 (2) | 8.852 | 9.313 | 10.258 | 91.25 | 93.12 | 110.55 | -71585.119 kJ/mol | 1.96% | Download CIF |
| UMA Best | P-1 (2) | 9.120 | 9.653 | 10.499 | 92.41 | 93.60 | 112.05 | -548.661 eV | 0.22% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.409 | 9.785 | 10.764 | 88.35 | 88.41 | 63.36 | -547.145 eV | 6.33% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.679 | 9.371 | 10.135 | 90.81 | 96.15 | 107.38 | -71585.104 kJ/mol | 2.90% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.873 | 9.611 | 10.426 | 91.78 | 96.58 | 107.94 | -548.589 eV | 1.57% | 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.