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) | 9.774 | 8.695 | 12.231 | 90.00 | 105.42 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.429 | 8.427 | 11.789 | 90.00 | 104.78 | 90.00 | -670.602 eV | 1.76% | Download CIF |
| MACE-OFF | P21 (4) | 9.601 | 8.577 | 11.996 | 90.00 | 104.63 | 90.00 | -66860.792 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21 (4) | 9.780 | 8.697 | 12.233 | 90.00 | 105.42 | 90.00 | -666.657 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 9.420 | 8.400 | 11.729 | 90.00 | 105.03 | 90.00 | -670.598 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.501 | 8.556 | 11.866 | 90.00 | 104.65 | 90.00 | -66860.864 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21 (4) | 9.727 | 8.636 | 12.118 | 90.00 | 105.68 | 90.00 | -666.628 eV | 0.37% | 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.