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) | 11.468 | 6.792 | 11.763 | 90.00 | 106.61 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.081 | 6.592 | 11.458 | 90.00 | 105.49 | 90.00 | -583.931 eV | 1.59% | Download CIF |
| MACE-OFF | P21 (4) | 11.379 | 6.703 | 11.379 | 90.00 | 106.65 | 90.00 | -70576.727 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21 (4) | 11.474 | 6.794 | 11.764 | 90.00 | 106.59 | 90.00 | -582.495 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 10.692 | 6.600 | 11.527 | 90.00 | 102.90 | 90.00 | -583.959 eV | 2.28% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.008 | 6.757 | 11.338 | 90.00 | 105.37 | 90.00 | -70576.736 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P21 (4) | 11.012 | 6.818 | 11.781 | 90.00 | 104.56 | 90.00 | -582.502 eV | 0.94% | 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.