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 | P-1 (2) | 7.886 | 8.278 | 13.882 | 73.23 | 89.91 | 65.78 | - | - | Download CIF |
| MACE | P-1 (2) | 7.812 | 8.240 | 13.410 | 73.01 | 77.83 | 64.92 | -554.460 eV | 2.02% | Download CIF |
| MACE-OFF | P-1 (2) | 7.794 | 8.244 | 13.719 | 73.46 | 89.02 | 65.77 | -64175.057 kJ/mol | 0.56% | Download CIF |
| UMA Best | P-1 (2) | 7.907 | 8.296 | 13.900 | 73.23 | 89.85 | 65.78 | -551.817 eV | 0.11% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.598 | 8.389 | 13.383 | 75.06 | 79.48 | 65.48 | -554.459 eV | 2.59% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.515 | 8.405 | 13.819 | 73.01 | 77.81 | 67.57 | -64175.089 kJ/mol | 2.42% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.691 | 8.596 | 13.850 | 73.27 | 89.70 | 66.75 | -551.750 eV | 1.20% | 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.