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) | 5.721 | 8.814 | 18.596 | 90.00 | 91.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.417 | 9.468 | 16.477 | 90.00 | 94.63 | 90.00 | -590.661 eV | 5.45% | Download CIF |
| MACE-OFF Best | P21/c (14) | 5.740 | 8.849 | 18.578 | 90.00 | 91.16 | 90.00 | -105485.926 kJ/mol | 0.17% | Download CIF |
| UMA | P21/c (14) | 5.791 | 8.886 | 18.758 | 90.00 | 91.88 | 90.00 | -587.631 eV | 0.51% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.238 | 9.257 | 17.057 | 90.00 | 92.12 | 90.00 | -590.587 eV | 3.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.696 | 8.863 | 16.257 | 90.00 | 95.36 | 90.00 | -105486.200 kJ/mol | 5.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.927 | 8.849 | 18.482 | 90.00 | 92.65 | 90.00 | -587.635 eV | 0.87% | 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.