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) | 8.642 | 9.845 | 14.592 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.784 | 9.193 | 14.306 | 90.00 | 90.00 | 90.00 | -749.518 eV | 1.70% | Download CIF |
| MACE-OFF | P212121 (19) | 8.713 | 9.559 | 14.622 | 90.00 | 90.00 | 90.00 | -142525.189 kJ/mol | 0.66% | Download CIF |
| UMA Best | P212121 (19) | 8.723 | 9.981 | 14.751 | 90.00 | 90.00 | 90.00 | -745.331 eV | 0.57% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.862 | 9.219 | 14.168 | 90.00 | 90.00 | 90.00 | -749.516 eV | 1.97% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.781 | 9.562 | 14.514 | 90.00 | 90.00 | 90.00 | -142525.191 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.656 | 10.505 | 14.046 | 90.00 | 90.00 | 90.00 | -744.903 eV | 1.77% | 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.