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) | 13.882 | 4.761 | 18.437 | 90.00 | 119.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.813 | 4.553 | 21.655 | 90.00 | 106.69 | 90.00 | -489.633 eV | 6.14% | Download CIF |
| MACE-OFF | P21/c (14) | 12.586 | 4.957 | 17.379 | 90.00 | 117.56 | 90.00 | -98385.755 kJ/mol | 3.41% | Download CIF |
| UMA Best | P21/c (14) | 13.871 | 4.760 | 18.433 | 90.00 | 119.81 | 90.00 | -655.249 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.259 | 4.799 | 17.792 | 90.00 | 126.26 | 90.00 | -658.705 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.718 | 4.824 | 17.739 | 90.00 | 122.39 | 90.00 | -98952.029 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.936 | 4.808 | 18.350 | 90.00 | 121.35 | 90.00 | -655.257 eV | 0.45% | 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.