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) | 9.913 | 7.475 | 13.577 | 90.00 | 93.49 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.754 | 7.373 | 13.388 | 90.00 | 93.70 | 90.00 | -664.955 eV | 0.74% | Download CIF |
| MACE-OFF | P21 (4) | 9.402 | 7.376 | 13.200 | 90.00 | 91.69 | 90.00 | -57856.837 kJ/mol | 1.71% | Download CIF |
| UMA Best | P21 (4) | 9.912 | 7.479 | 13.611 | 90.00 | 93.41 | 90.00 | -661.795 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 9.373 | 7.687 | 13.095 | 90.00 | 91.62 | 90.00 | -664.686 eV | 2.14% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.383 | 7.665 | 13.163 | 90.00 | 91.55 | 90.00 | -57856.690 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA | P21 (4) | 9.590 | 7.729 | 13.325 | 90.00 | 90.78 | 90.00 | -661.682 eV | 1.67% | 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.