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 | P212121 (19) | 10.826 | 10.836 | 18.793 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.451 | 10.697 | 18.714 | 90.00 | 90.00 | 90.00 | -1465.782 eV | 0.86% | Download CIF |
| MACE-OFF | P212121 (19) | 10.346 | 10.445 | 18.355 | 90.00 | 90.00 | 90.00 | -152077.014 kJ/mol | 1.73% | Download CIF |
| UMA Best | P212121 (19) | 10.751 | 10.764 | 18.822 | 90.00 | 90.00 | 90.00 | -1461.003 eV | 0.25% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.095 | 11.054 | 18.414 | 90.00 | 90.00 | 90.00 | -1465.778 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.231 | 10.774 | 18.239 | 90.00 | 90.00 | 90.00 | -152076.886 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.374 | 11.085 | 18.413 | 90.00 | 90.00 | 90.00 | -1460.964 eV | 1.41% | 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.