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) | 9.291 | 9.589 | 27.175 | 90.00 | 99.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.241 | 9.492 | 26.782 | 90.00 | 99.88 | 90.00 | -1556.504 eV | 0.53% | Download CIF |
| MACE-OFF | P21/c (14) | 8.945 | 9.455 | 26.869 | 90.00 | 100.08 | 90.00 | -182965.911 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21/c (14) | 9.178 | 9.520 | 27.245 | 90.00 | 99.53 | 90.00 | -1551.323 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.923 | 10.011 | 23.309 | 90.00 | 92.52 | 90.00 | -1556.865 eV | 4.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.943 | 9.727 | 26.258 | 90.00 | 97.58 | 90.00 | -182965.537 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.235 | 9.835 | 26.388 | 90.00 | 92.46 | 90.00 | -1550.306 eV | 1.67% | 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.