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) | 4.968 | 13.815 | 18.459 | 90.00 | 97.91 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.781 | 12.353 | 17.648 | 90.00 | 96.02 | 90.00 | -856.993 eV | 5.40% | Download CIF |
| MACE-OFF | P21/c (14) | 4.954 | 13.757 | 18.386 | 90.00 | 98.04 | 90.00 | -111619.904 kJ/mol | 0.20% | Download CIF |
| UMA Best | P21/c (14) | 4.971 | 13.778 | 18.404 | 90.00 | 98.13 | 90.00 | -853.361 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.779 | 12.369 | 17.629 | 90.00 | 96.18 | 90.00 | -856.994 eV | 5.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.963 | 13.593 | 18.440 | 90.00 | 98.38 | 90.00 | -111619.902 kJ/mol | 0.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.984 | 13.654 | 18.531 | 90.00 | 98.75 | 90.00 | -853.307 eV | 0.39% | 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.