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) | 7.500 | 8.320 | 18.632 | 90.00 | 110.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.490 | 7.434 | 17.844 | 90.00 | 113.65 | 90.00 | -725.488 eV | 2.80% | Download CIF |
| MACE-OFF | P21/c (14) | 7.426 | 7.812 | 18.214 | 90.00 | 111.47 | 90.00 | -92464.638 kJ/mol | 1.66% | Download CIF |
| UMA Best | P21/c (14) | 7.482 | 8.186 | 18.573 | 90.00 | 110.52 | 90.00 | -721.868 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.486 | 7.439 | 17.827 | 90.00 | 113.51 | 90.00 | -725.495 eV | 2.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.448 | 7.745 | 18.358 | 90.00 | 111.97 | 90.00 | -92464.643 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.535 | 7.919 | 19.358 | 90.00 | 112.86 | 90.00 | -721.824 eV | 1.76% | 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.