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) | 16.806 | 5.827 | 16.560 | 90.00 | 109.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.501 | 5.153 | 18.514 | 90.00 | 109.54 | 90.00 | -1041.101 eV | 4.22% | Download CIF |
| MACE-OFF | P21/c (14) | 16.534 | 5.601 | 15.629 | 90.00 | 107.62 | 90.00 | -102481.151 kJ/mol | 2.00% | Download CIF |
| UMA Best | P21/c (14) | 16.784 | 5.761 | 16.334 | 90.00 | 108.82 | 90.00 | -1038.789 eV | 0.48% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.572 | 5.359 | 17.650 | 90.00 | 109.09 | 90.00 | -1040.664 eV | 2.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.636 | 5.733 | 15.020 | 90.00 | 107.33 | 90.00 | -102481.252 kJ/mol | 2.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.847 | 5.887 | 15.651 | 90.00 | 108.48 | 90.00 | -1038.730 eV | 1.20% | 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.