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 | P212121 (19) | 7.619 | 12.216 | 21.718 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.442 | 12.139 | 21.212 | 90.00 | 90.00 | 90.00 | -1350.796 eV | 0.88% | Download CIF |
| MACE-OFF | P212121 (19) | 7.480 | 11.867 | 20.973 | 90.00 | 90.00 | 90.00 | -148096.898 kJ/mol | 1.35% | Download CIF |
| UMA Best | P212121 (19) | 7.614 | 12.195 | 21.370 | 90.00 | 90.00 | 90.00 | -1341.776 eV | 0.31% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.513 | 12.286 | 20.743 | 90.00 | 90.00 | 90.00 | -1350.677 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.513 | 12.055 | 20.492 | 90.00 | 90.00 | 90.00 | -148096.922 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.615 | 12.327 | 20.820 | 90.00 | 90.00 | 90.00 | -1341.674 eV | 0.85% | 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.