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) | 4.853 | 11.015 | 11.787 | 69.59 | 78.77 | 83.62 | - | - | Download CIF |
| MACE | P-1 (2) | 4.642 | 11.332 | 11.339 | 70.63 | 79.13 | 83.12 | -390.206 eV | 2.02% | Download CIF |
| MACE-OFF | P-1 (2) | 4.804 | 10.634 | 11.195 | 72.83 | 80.82 | 84.20 | -49669.674 kJ/mol | 2.12% | Download CIF |
| UMA Best | P-1 (2) | 4.827 | 10.917 | 11.733 | 69.95 | 79.21 | 83.79 | -388.494 eV | 0.40% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.524 | 11.352 | 11.408 | 71.08 | 84.29 | 82.05 | -390.150 eV | 2.97% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.835 | 10.604 | 11.064 | 73.93 | 81.71 | 83.62 | -49669.677 kJ/mol | 2.38% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.807 | 10.418 | 12.308 | 68.49 | 78.91 | 83.35 | -388.369 eV | 1.94% | 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.