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) | 13.715 | 11.364 | 11.634 | 90.00 | 100.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.696 | 11.605 | 11.203 | 90.00 | 99.66 | 90.00 | -1155.800 eV | 1.07% | Download CIF |
| MACE-OFF | P21/c (14) | 13.631 | 11.219 | 11.691 | 90.00 | 99.98 | 90.00 | -160403.885 kJ/mol | 0.44% | Download CIF |
| UMA Best | P21/c (14) | 13.747 | 11.423 | 11.642 | 90.00 | 100.29 | 90.00 | -1151.678 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.609 | 11.644 | 11.170 | 90.00 | 98.79 | 90.00 | -1155.792 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.236 | 11.249 | 11.974 | 90.00 | 99.49 | 90.00 | -160403.901 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.635 | 11.720 | 11.390 | 90.00 | 97.63 | 90.00 | -1151.510 eV | 1.23% | 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.