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) | 13.798 | 6.795 | 15.181 | 90.00 | 93.42 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 13.451 | 6.504 | 14.869 | 90.00 | 93.64 | 90.00 | -846.899 eV | 1.50% | Download CIF |
| MACE-OFF | P21 (4) | 13.664 | 6.644 | 14.799 | 90.00 | 93.11 | 90.00 | -92806.523 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21 (4) | 13.807 | 6.797 | 15.185 | 90.00 | 93.41 | 90.00 | -841.637 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 13.392 | 6.507 | 14.913 | 90.00 | 93.40 | 90.00 | -846.894 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 13.527 | 6.651 | 14.849 | 90.00 | 92.98 | 90.00 | -92806.528 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P21 (4) | 13.639 | 6.748 | 15.270 | 90.00 | 93.11 | 90.00 | -841.583 eV | 0.43% | 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.