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) | 13.499 | 6.289 | 11.151 | 90.00 | 93.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.586 | 6.274 | 10.108 | 90.00 | 94.43 | 90.00 | -616.363 eV | 1.79% | Download CIF |
| MACE-OFF | P21/c (14) | 13.304 | 6.193 | 10.941 | 90.00 | 93.81 | 90.00 | -92508.134 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 13.580 | 6.232 | 11.078 | 90.00 | 93.72 | 90.00 | -612.796 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.731 | 5.349 | 12.362 | 90.00 | 99.47 | 90.00 | -615.478 eV | 5.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.605 | 5.029 | 13.225 | 90.00 | 101.59 | 90.00 | -92507.811 kJ/mol | 7.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.855 | 4.978 | 13.652 | 90.00 | 97.45 | 90.00 | -612.351 eV | 8.02% | 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.