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) | 8.304 | 10.893 | 9.634 | 90.00 | 90.27 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.248 | 10.708 | 9.567 | 90.00 | 90.07 | 90.00 | -603.688 eV | 0.53% | Download CIF |
| MACE-OFF | P21 (4) | 8.136 | 10.630 | 9.595 | 90.00 | 90.38 | 90.00 | -68409.819 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21 (4) | 8.306 | 10.897 | 9.640 | 90.00 | 90.26 | 90.00 | -601.122 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 8.166 | 10.717 | 9.558 | 90.00 | 91.50 | 90.00 | -603.687 eV | 0.79% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.064 | 10.693 | 9.578 | 90.00 | 91.02 | 90.00 | -68409.817 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21 (4) | 8.161 | 10.996 | 9.655 | 90.00 | 90.41 | 90.00 | -601.086 eV | 0.49% | 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.