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) | 7.438 | 6.010 | 14.725 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 7.116 | 6.471 | 15.625 | 90.00 | 90.00 | 90.00 | -426.013 eV | 3.02% | Download CIF |
| MACE-OFF | Pnma (62) | 7.331 | 5.902 | 14.636 | 90.00 | 90.00 | 90.00 | -64429.424 kJ/mol | 0.64% | Download CIF |
| UMA Best | Pnma (62) | 7.397 | 6.066 | 14.714 | 90.00 | 90.00 | 90.00 | -423.013 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.616 | 7.574 | 14.861 | 90.00 | 106.91 | 90.00 | -425.439 eV | 7.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.954 | 7.882 | 14.488 | 90.00 | 108.26 | 90.00 | -64429.385 kJ/mol | 10.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.172 | 7.463 | 15.210 | 90.00 | 110.12 | 90.00 | -422.979 eV | 9.28% | 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.