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 | P21212 (18) | 6.633 | 14.299 | 12.880 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21212 (18) | 6.686 | 14.060 | 12.508 | 90.00 | 90.00 | 90.00 | -786.406 eV | 0.89% | Download CIF |
| MACE-OFF | P21212 (18) | 6.308 | 14.289 | 12.764 | 90.00 | 90.00 | 90.00 | -105227.708 kJ/mol | 0.98% | Download CIF |
| UMA | P21212 (18) | 6.529 | 14.291 | 12.914 | 90.00 | 90.00 | 90.00 | -785.650 eV | 0.32% | Download CIF |
| GAFF+MACE | P21212 (18) | 6.715 | 14.002 | 12.487 | 90.00 | 90.00 | 90.00 | -786.435 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P21212 (18) | 6.345 | 14.168 | 12.709 | 90.00 | 90.00 | 90.00 | -105227.601 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA Best | P21212 (18) | 6.619 | 14.200 | 12.831 | 90.00 | 90.00 | 90.00 | -785.485 eV | 0.21% | 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.