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) | 14.737 | 18.906 | 9.216 | 90.00 | 102.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.757 | 18.718 | 9.036 | 90.00 | 102.82 | 90.00 | -1733.751 eV | 0.53% | Download CIF |
| MACE-OFF | P21/c (14) | 14.512 | 18.767 | 8.901 | 90.00 | 101.67 | 90.00 | -181108.858 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 14.740 | 18.912 | 9.217 | 90.00 | 102.61 | 90.00 | -1727.788 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.880 | 18.446 | 8.845 | 90.00 | 101.90 | 90.00 | -1733.708 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.347 | 18.614 | 9.025 | 90.00 | 101.59 | 90.00 | -181108.782 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.648 | 18.664 | 9.303 | 90.00 | 102.48 | 90.00 | -1727.676 eV | 0.48% | 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.