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) | 9.903 | 8.909 | 9.471 | 90.00 | 96.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.287 | 7.654 | 9.643 | 90.00 | 98.06 | 90.00 | -526.884 eV | 5.12% | Download CIF |
| MACE-OFF | P21/c (14) | 9.761 | 8.899 | 9.344 | 90.00 | 98.70 | 90.00 | -90389.697 kJ/mol | 0.68% | Download CIF |
| UMA Best | P21/c (14) | 9.972 | 8.904 | 9.519 | 90.00 | 96.92 | 90.00 | -524.405 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.267 | 7.667 | 9.639 | 90.00 | 98.03 | 90.00 | -526.882 eV | 5.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.641 | 8.930 | 9.434 | 90.00 | 99.71 | 90.00 | -90389.706 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.182 | 8.827 | 9.590 | 90.00 | 97.16 | 90.00 | -524.419 eV | 0.89% | 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.