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) | 10.036 | 11.541 | 13.585 | 90.00 | 129.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.041 | 11.454 | 13.199 | 90.00 | 130.22 | 90.00 | -810.397 eV | 0.69% | Download CIF |
| MACE-OFF | P21/c (14) | 9.872 | 11.129 | 13.298 | 90.00 | 129.68 | 90.00 | -79149.040 kJ/mol | 1.25% | Download CIF |
| UMA Best | P21/c (14) | 10.004 | 11.416 | 13.383 | 90.00 | 129.78 | 90.00 | -807.492 eV | 0.52% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.170 | 11.103 | 13.507 | 90.00 | 129.04 | 90.00 | -810.246 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.089 | 10.622 | 13.854 | 90.00 | 129.33 | 90.00 | -79148.897 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.088 | 11.053 | 13.706 | 90.00 | 129.25 | 90.00 | -807.370 eV | 0.95% | 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.