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) | 8.007 | 11.960 | 13.516 | 77.10 | 81.80 | 83.15 | - | - | Download CIF |
| MACE | P-1 (2) | 7.853 | 11.839 | 13.359 | 77.64 | 81.85 | 83.44 | -792.917 eV | 0.76% | Download CIF |
| MACE-OFF | P-1 (2) | 7.445 | 10.513 | 12.005 | 81.24 | 88.63 | 82.77 | -87369.712 kJ/mol | 6.10% | Download CIF |
| UMA Best | P-1 (2) | 7.997 | 11.895 | 13.273 | 78.08 | 81.67 | 83.95 | -790.308 eV | 0.59% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.893 | 11.456 | 13.630 | 77.10 | 81.26 | 88.29 | -793.330 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.847 | 11.397 | 12.874 | 81.09 | 81.43 | 83.76 | -88378.779 kJ/mol | 2.37% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.046 | 11.746 | 13.367 | 78.07 | 82.14 | 83.22 | -790.223 eV | 0.69% | 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.