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) | 12.054 | 8.273 | 19.686 | 90.00 | 110.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.449 | 8.534 | 19.414 | 90.00 | 108.61 | 90.00 | -1219.249 eV | 1.79% | Download CIF |
| MACE-OFF | P21/c (14) | 12.057 | 8.257 | 19.627 | 90.00 | 110.80 | 90.00 | -148835.425 kJ/mol | 0.09% | Download CIF |
| UMA Best | P21/c (14) | 12.060 | 8.275 | 19.694 | 90.00 | 110.71 | 90.00 | -1215.655 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.461 | 8.529 | 19.396 | 90.00 | 108.60 | 90.00 | -1219.246 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.213 | 8.285 | 19.069 | 90.00 | 111.43 | 90.00 | -148835.402 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.167 | 8.433 | 19.072 | 90.00 | 110.68 | 90.00 | -1215.477 eV | 1.00% | 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.