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) | 10.165 | 13.695 | 9.793 | 90.00 | 101.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.938 | 13.814 | 9.576 | 90.00 | 101.72 | 90.00 | -900.962 eV | 0.90% | Download CIF |
| MACE-OFF | P21/c (14) | 10.137 | 13.346 | 9.370 | 90.00 | 103.56 | 90.00 | -101972.969 kJ/mol | 1.37% | Download CIF |
| UMA | P21/c (14) | 10.129 | 13.595 | 9.651 | 90.00 | 101.97 | 90.00 | -896.636 eV | 0.46% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.992 | 13.733 | 9.548 | 90.00 | 101.63 | 90.00 | -900.928 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.161 | 13.240 | 9.337 | 90.00 | 103.49 | 90.00 | -101973.017 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 10.120 | 13.599 | 9.719 | 90.00 | 101.70 | 90.00 | -896.630 eV | 0.33% | 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.