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) | 8.830 | 6.668 | 16.595 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 8.886 | 6.798 | 16.472 | 90.00 | 90.00 | 90.00 | -645.978 eV | 0.55% | Download CIF |
| MACE-OFF | Pnma (62) | 8.609 | 6.467 | 16.268 | 90.00 | 90.00 | 90.00 | -82709.160 kJ/mol | 1.25% | Download CIF |
| UMA Best | Pnma (62) | 8.795 | 6.599 | 16.510 | 90.00 | 90.00 | 90.00 | -644.494 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.049 | 8.876 | 15.494 | 90.00 | 97.34 | 90.00 | -646.320 eV | 10.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.432 | 8.586 | 17.287 | 90.00 | 109.67 | 90.00 | -82709.137 kJ/mol | 11.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.587 | 8.783 | 17.800 | 90.00 | 111.38 | 90.00 | -644.404 eV | 12.71% | 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.