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) | 9.410 | 12.064 | 14.804 | 90.00 | 109.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.333 | 11.650 | 14.065 | 90.00 | 107.23 | 90.00 | -1044.930 eV | 1.70% | Download CIF |
| MACE-OFF | P21/c (14) | 9.237 | 11.806 | 14.633 | 90.00 | 108.64 | 90.00 | -135735.332 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 9.410 | 12.065 | 14.799 | 90.00 | 109.01 | 90.00 | -1043.773 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.284 | 11.485 | 13.901 | 90.00 | 111.50 | 90.00 | -1044.563 eV | 2.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.913 | 12.071 | 14.776 | 90.00 | 109.97 | 90.00 | -135735.246 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.160 | 12.325 | 15.030 | 90.00 | 109.99 | 90.00 | -1043.180 eV | 1.15% | 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.