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) | 9.830 | 11.951 | 12.628 | 90.00 | 124.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.946 | 10.432 | 13.528 | 90.00 | 116.94 | 90.00 | -843.646 eV | 4.17% | Download CIF |
| MACE-OFF | P21/c (14) | 9.628 | 11.698 | 12.269 | 90.00 | 124.29 | 90.00 | -89211.790 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21/c (14) | 9.788 | 11.847 | 12.495 | 90.00 | 124.11 | 90.00 | -839.138 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.882 | 12.145 | 12.267 | 90.00 | 126.43 | 90.00 | -843.196 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.559 | 11.867 | 12.076 | 90.00 | 124.68 | 90.00 | -89211.807 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.826 | 12.354 | 11.784 | 90.00 | 124.19 | 90.00 | -839.009 eV | 1.69% | 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.