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) | 10.687 | 6.338 | 9.796 | 90.00 | 99.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.533 | 6.187 | 9.789 | 90.00 | 96.57 | 90.00 | -428.640 eV | 0.91% | Download CIF |
| MACE-OFF | P21/c (14) | 10.207 | 6.508 | 9.956 | 90.00 | 101.67 | 90.00 | -73055.293 kJ/mol | 1.68% | Download CIF |
| UMA Best | P21/c (14) | 10.791 | 6.422 | 9.867 | 90.00 | 99.15 | 90.00 | -425.408 eV | 0.53% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.581 | 6.206 | 9.736 | 90.00 | 96.63 | 90.00 | -428.619 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.430 | 6.494 | 9.817 | 90.00 | 101.73 | 90.00 | -73055.267 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.888 | 6.586 | 9.852 | 90.00 | 99.13 | 90.00 | -425.391 eV | 1.09% | 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.