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) | 5.822 | 14.882 | 6.587 | 90.00 | 94.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.681 | 14.754 | 6.520 | 90.00 | 94.32 | 90.00 | -364.659 eV | 0.75% | Download CIF |
| MACE-OFF | P21/c (14) | 5.783 | 14.848 | 6.364 | 90.00 | 94.33 | 90.00 | -51199.983 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 5.827 | 14.898 | 6.590 | 90.00 | 94.71 | 90.00 | -363.889 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.651 | 14.777 | 6.482 | 90.00 | 90.02 | 90.00 | -364.619 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.717 | 14.625 | 6.489 | 90.00 | 90.72 | 90.00 | -51199.930 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.724 | 14.665 | 6.523 | 90.00 | 93.42 | 90.00 | -363.847 eV | 0.81% | 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.