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 | P-1 (2) | 8.702 | 16.224 | 17.033 | 103.72 | 102.68 | 91.05 | - | - | Download CIF |
| MACE | P-1 (2) | 8.597 | 16.616 | 16.625 | 103.63 | 91.02 | 103.78 | -1491.455 eV | 3.27% | Download CIF |
| MACE-OFF | P-1 (2) | 8.710 | 15.777 | 16.883 | 103.54 | 103.43 | 91.23 | -167738.991 kJ/mol | 0.72% | Download CIF |
| UMA Best | P-1 (2) | 8.704 | 16.232 | 17.038 | 103.72 | 102.69 | 91.05 | -1487.895 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.612 | 16.543 | 16.754 | 103.26 | 90.93 | 103.14 | -1491.451 eV | 3.03% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.695 | 15.810 | 16.887 | 103.23 | 102.86 | 91.00 | -167738.971 kJ/mol | 0.65% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.688 | 16.569 | 17.003 | 103.35 | 100.41 | 91.61 | -1487.585 eV | 0.71% | 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.