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) | 5.311 | 5.681 | 24.645 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.102 | 6.052 | 24.041 | 90.00 | 90.00 | 90.00 | -519.798 eV | 2.15% | Download CIF |
| MACE-OFF | P212121 (19) | 5.318 | 5.642 | 24.407 | 90.00 | 90.00 | 90.00 | -78165.607 kJ/mol | 0.30% | Download CIF |
| UMA Best | P212121 (19) | 5.332 | 5.696 | 24.744 | 90.00 | 90.00 | 90.00 | -517.395 eV | 0.18% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.108 | 6.029 | 24.104 | 90.00 | 90.00 | 90.00 | -519.792 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.333 | 5.906 | 23.091 | 90.00 | 90.00 | 90.00 | -78165.609 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.266 | 5.926 | 24.246 | 90.00 | 90.00 | 90.00 | -517.321 eV | 1.13% | 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.