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) | 15.522 | 9.734 | 19.287 | 90.00 | 105.08 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 15.522 | 9.734 | 19.287 | 90.00 | 105.08 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 15.214 | 9.308 | 18.792 | 90.00 | 105.01 | 90.00 | -183410.994 kJ/mol | 1.50% | Download CIF |
| UMA | P21/c (14) | 15.540 | 9.582 | 19.238 | 90.00 | 105.62 | 90.00 | -1789.566 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.522 | 9.734 | 19.287 | 90.00 | 105.08 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.890 | 9.855 | 18.326 | 90.00 | 108.83 | 90.00 | -183410.641 kJ/mol | 2.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.943 | 9.925 | 18.776 | 90.00 | 109.22 | 90.00 | -1788.982 eV | 1.77% | 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.