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 | Pna21 (33) | 10.012 | 22.741 | 6.875 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 10.374 | 21.012 | 6.753 | 90.00 | 90.00 | 90.00 | -976.320 eV | 2.16% | Download CIF |
| MACE-OFF | Pna21 (33) | 9.787 | 22.223 | 6.657 | 90.00 | 90.00 | 90.00 | -116197.985 kJ/mol | 1.28% | Download CIF |
| UMA Best | Pna21 (33) | 10.018 | 22.755 | 6.877 | 90.00 | 90.00 | 90.00 | -974.585 eV | 0.03% | Download CIF |
| GAFF+MACE | Pnma (62) | 9.794 | 6.827 | 20.941 | 90.00 | 90.00 | 90.00 | -975.689 eV | 46.13% | Download CIF |
| GAFF+MACE-OFF | Pnma (62) | 9.820 | 6.695 | 21.893 | 90.00 | 90.00 | 90.00 | -116198.013 kJ/mol | 48.49% | Download CIF |
| GAFF+UMA | Pnma (62) | 10.054 | 6.998 | 21.816 | 90.00 | 90.00 | 90.00 | -974.614 eV | 47.83% | 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.