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) | 11.367 | 11.559 | 26.730 | 90.00 | 90.02 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.291 | 11.462 | 26.071 | 90.00 | 90.56 | 90.00 | -2346.796 eV | 0.71% | Download CIF |
| MACE-OFF | P21 (4) | 11.186 | 11.439 | 26.377 | 90.00 | 90.07 | 90.00 | -262374.276 kJ/mol | 0.66% | Download CIF |
| UMA Best | P21 (4) | 11.370 | 11.560 | 26.735 | 90.00 | 90.02 | 90.00 | -2335.447 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 11.239 | 11.458 | 26.129 | 90.00 | 90.70 | 90.00 | -2346.787 eV | 0.77% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.157 | 11.455 | 26.382 | 90.00 | 90.05 | 90.00 | -262374.310 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P21 (4) | 11.346 | 11.564 | 26.774 | 90.00 | 90.02 | 90.00 | -2335.453 eV | 0.07% | 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.