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) | 11.872 | 6.262 | 12.819 | 90.00 | 111.22 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.682 | 6.147 | 12.583 | 90.00 | 110.29 | 90.00 | -621.922 eV | 0.96% | Download CIF |
| MACE-OFF | P21 (4) | 11.589 | 6.253 | 12.777 | 90.00 | 112.14 | 90.00 | -71559.750 kJ/mol | 0.56% | Download CIF |
| UMA Best | P21 (4) | 11.881 | 6.266 | 12.831 | 90.00 | 111.22 | 90.00 | -619.277 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 11.605 | 6.182 | 12.533 | 90.00 | 110.69 | 90.00 | -621.891 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.548 | 6.278 | 12.785 | 90.00 | 112.53 | 90.00 | -71559.764 kJ/mol | 0.67% | Download CIF |
| GAFF+UMA | P21 (4) | 11.885 | 6.331 | 12.829 | 90.00 | 112.70 | 90.00 | -619.193 eV | 0.35% | 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.