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/c (14) | 5.969 | 33.192 | 10.513 | 90.00 | 120.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.910 | 33.080 | 10.313 | 90.00 | 119.63 | 90.00 | -1240.944 eV | 0.59% | Download CIF |
| MACE-OFF | P21/c (14) | 5.870 | 32.775 | 10.397 | 90.00 | 120.42 | 90.00 | -134875.572 kJ/mol | 0.69% | Download CIF |
| UMA Best | P21/c (14) | 5.971 | 33.208 | 10.517 | 90.00 | 120.25 | 90.00 | -1236.798 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.965 | 33.108 | 10.216 | 90.00 | 120.05 | 90.00 | -1240.944 eV | 0.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.737 | 32.228 | 10.563 | 90.00 | 119.88 | 90.00 | -134875.599 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.879 | 32.748 | 10.650 | 90.00 | 119.48 | 90.00 | -1236.776 eV | 0.76% | 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.