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) | 5.869 | 7.698 | 34.643 | 90.00 | 94.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.794 | 7.664 | 33.806 | 90.00 | 95.37 | 90.00 | -1039.845 eV | 0.76% | Download CIF |
| MACE-OFF | P21/c (14) | 5.726 | 7.584 | 34.381 | 90.00 | 94.81 | 90.00 | -122623.207 kJ/mol | 0.80% | Download CIF |
| UMA Best | P21/c (14) | 5.871 | 7.699 | 34.662 | 90.00 | 94.62 | 90.00 | -1035.928 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.776 | 7.705 | 33.273 | 90.00 | 94.01 | 90.00 | -1039.821 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.763 | 7.500 | 34.000 | 90.00 | 93.10 | 90.00 | -122623.154 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.754 | 7.839 | 33.492 | 90.00 | 90.31 | 90.00 | -1035.796 eV | 1.58% | 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.