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 | Aea2 (41) | 35.639 | 13.830 | 6.632 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Aea2 (41) | 34.484 | 13.726 | 6.881 | 90.00 | 90.00 | 90.00 | -2172.290 eV | 1.29% | Download CIF |
| MACE-OFF Best | Aea2 (41) | 35.558 | 13.543 | 6.584 | 90.00 | 90.00 | 90.00 | -296178.536 kJ/mol | 0.51% | Download CIF |
| UMA | Aea2 (41) | 35.744 | 13.959 | 6.843 | 90.00 | 90.00 | 90.00 | -2160.779 eV | 0.73% | Download CIF |
| GAFF+MACE | Aea2 (41) | 34.437 | 13.674 | 6.930 | 90.00 | 90.00 | 90.00 | -2172.506 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | Aea2 (41) | 35.477 | 13.527 | 6.602 | 90.00 | 90.00 | 90.00 | -296178.543 kJ/mol | 0.52% | Download CIF |
| GAFF+UMA | Aea2 (41) | 35.627 | 13.925 | 6.907 | 90.00 | 90.00 | 90.00 | -2160.679 eV | 0.81% | 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.