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) | 11.148 | 3.693 | 13.305 | 90.00 | 108.30 | 90.00 | - | - | Download CIF |
| MACE Best | P21 (4) | 11.305 | 3.777 | 13.353 | 90.00 | 107.77 | 90.00 | -381.730 eV | 0.72% | Download CIF |
| MACE-OFF | P21 (4) | 10.929 | 3.677 | 13.091 | 90.00 | 107.15 | 90.00 | -41526.201 kJ/mol | 0.77% | Download CIF |
| UMA | P21 (4) | 11.176 | 3.826 | 13.381 | 90.00 | 108.20 | 90.00 | -380.363 eV | 0.75% | Download CIF |
| GAFF+MACE | P21 (4) | 7.872 | 5.363 | 14.469 | 90.00 | 105.67 | 90.00 | -381.230 eV | 14.13% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.455 | 5.351 | 14.308 | 90.00 | 104.27 | 90.00 | -41525.713 kJ/mol | 14.63% | Download CIF |
| GAFF+UMA | P21 (4) | 7.534 | 5.756 | 14.378 | 90.00 | 103.68 | 90.00 | -379.794 eV | 16.48% | 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.