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) | 11.875 | 12.623 | 22.380 | 90.00 | 104.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.566 | 12.436 | 21.991 | 90.00 | 107.26 | 90.00 | -2110.117 eV | 1.21% | Download CIF |
| MACE-OFF | P21/c (14) | 11.796 | 12.517 | 22.017 | 90.00 | 104.77 | 90.00 | -226959.631 kJ/mol | 0.53% | Download CIF |
| UMA Best | P21/c (14) | 11.855 | 12.607 | 22.290 | 90.00 | 104.56 | 90.00 | -2099.468 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.508 | 12.458 | 22.026 | 90.00 | 109.87 | 90.00 | -2110.422 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.751 | 12.391 | 21.837 | 90.00 | 107.18 | 90.00 | -226959.841 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.913 | 12.544 | 22.119 | 90.00 | 107.10 | 90.00 | -2099.409 eV | 0.58% | 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.