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) | 5.728 | 8.033 | 24.575 | 90.00 | 94.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.746 | 8.575 | 21.961 | 90.00 | 96.43 | 90.00 | -759.340 eV | 3.17% | Download CIF |
| MACE-OFF | P21/c (14) | 5.755 | 7.727 | 24.231 | 90.00 | 94.72 | 90.00 | -84948.770 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21/c (14) | 5.732 | 8.038 | 24.592 | 90.00 | 94.01 | 90.00 | -755.072 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.576 | 9.090 | 21.611 | 90.00 | 94.53 | 90.00 | -759.035 eV | 4.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.746 | 8.011 | 23.109 | 90.00 | 97.39 | 90.00 | -84948.791 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.870 | 8.454 | 23.209 | 90.00 | 96.09 | 90.00 | -754.962 eV | 2.41% | 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.