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) | 6.632 | 6.648 | 31.881 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.266 | 6.394 | 30.432 | 90.00 | 90.00 | 90.00 | -955.652 eV | 2.31% | Download CIF |
| MACE-OFF | P212121 (19) | 6.406 | 6.635 | 30.754 | 90.00 | 90.00 | 90.00 | -117943.395 kJ/mol | 1.19% | Download CIF |
| UMA Best | P212121 (19) | 6.641 | 6.657 | 31.913 | 90.00 | 90.00 | 90.00 | -952.443 eV | 0.06% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.230 | 6.574 | 29.276 | 90.00 | 90.00 | 90.00 | -955.542 eV | 2.56% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.482 | 6.795 | 29.724 | 90.00 | 90.00 | 90.00 | -117943.199 kJ/mol | 1.88% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.615 | 6.992 | 30.227 | 90.00 | 90.00 | 90.00 | -952.245 eV | 1.77% | 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.