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) | 5.853 | 9.381 | 40.728 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.620 | 9.158 | 40.335 | 90.00 | 90.00 | 90.00 | -1428.345 eV | 1.22% | Download CIF |
| MACE-OFF | P212121 (19) | 5.749 | 8.638 | 41.657 | 90.00 | 90.00 | 90.00 | -142005.118 kJ/mol | 2.00% | Download CIF |
| UMA Best | P212121 (19) | 5.855 | 9.381 | 40.759 | 90.00 | 90.00 | 90.00 | -1423.626 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.295 | 9.924 | 39.547 | 90.00 | 90.00 | 90.00 | -1428.068 eV | 3.04% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.239 | 9.547 | 40.163 | 90.00 | 90.00 | 90.00 | -142005.196 kJ/mol | 2.27% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.373 | 9.852 | 39.947 | 90.00 | 90.00 | 90.00 | -1423.655 eV | 2.52% | 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.