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) | 3.919 | 12.690 | 27.703 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 3.916 | 12.659 | 27.599 | 90.00 | 90.00 | 90.00 | -855.663 eV | 0.11% | Download CIF |
| MACE-OFF | P212121 (19) | 4.118 | 12.025 | 27.732 | 90.00 | 90.00 | 90.00 | -111659.452 kJ/mol | 1.74% | Download CIF |
| UMA | P212121 (19) | 3.935 | 12.731 | 27.820 | 90.00 | 90.00 | 90.00 | -853.091 eV | 0.19% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.046 | 12.005 | 27.339 | 90.00 | 90.00 | 90.00 | -855.602 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.062 | 11.806 | 27.475 | 90.00 | 90.00 | 90.00 | -111659.287 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.090 | 12.053 | 27.686 | 90.00 | 90.00 | 90.00 | -852.924 eV | 1.57% | 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.