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) | 6.635 | 8.146 | 14.290 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.220 | 8.131 | 14.159 | 90.00 | 90.00 | 90.00 | -492.641 eV | 1.23% | Download CIF |
| MACE-OFF Best | P212121 (19) | 6.626 | 7.945 | 14.076 | 90.00 | 90.00 | 90.00 | -75892.279 kJ/mol | 0.68% | Download CIF |
| UMA | P212121 (19) | 6.755 | 8.291 | 14.611 | 90.00 | 90.00 | 90.00 | -491.519 eV | 0.97% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.949 | 7.437 | 13.462 | 90.00 | 90.00 | 90.00 | -492.910 eV | 3.20% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.728 | 7.702 | 14.704 | 90.00 | 90.00 | 90.00 | -75891.653 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.754 | 8.346 | 14.828 | 90.00 | 90.00 | 90.00 | -491.437 eV | 1.33% | 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.