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) | 11.731 | 9.763 | 11.694 | 90.00 | 99.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.268 | 10.107 | 11.502 | 90.00 | 97.73 | 90.00 | -841.451 eV | 1.72% | Download CIF |
| MACE-OFF Best | P21/c (14) | 11.807 | 9.634 | 11.489 | 90.00 | 99.75 | 90.00 | -155000.248 kJ/mol | 0.63% | Download CIF |
| UMA | P21/c (14) | 11.868 | 9.956 | 11.883 | 90.00 | 99.58 | 90.00 | -837.634 eV | 0.82% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.264 | 10.070 | 11.559 | 90.00 | 98.07 | 90.00 | -841.449 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.854 | 9.949 | 11.114 | 90.00 | 99.13 | 90.00 | -155000.330 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.938 | 9.922 | 11.912 | 90.00 | 100.56 | 90.00 | -837.576 eV | 0.94% | 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.