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 | Pnma (62) | 13.388 | 6.846 | 11.886 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 13.835 | 6.528 | 11.420 | 90.00 | 90.00 | 90.00 | -756.014 eV | 1.99% | Download CIF |
| MACE-OFF | Pnma (62) | 13.109 | 6.599 | 11.455 | 90.00 | 90.00 | 90.00 | -79031.155 kJ/mol | 1.55% | Download CIF |
| UMA Best | Pnma (62) | 13.361 | 6.797 | 11.766 | 90.00 | 90.00 | 90.00 | -755.571 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.657 | 13.471 | 12.726 | 90.00 | 113.92 | 90.00 | -756.006 eV | 27.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.566 | 13.105 | 12.987 | 90.00 | 117.62 | 90.00 | -79031.049 kJ/mol | 27.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.789 | 13.384 | 13.176 | 90.00 | 116.61 | 90.00 | -755.443 eV | 28.40% | 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.