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) | 5.504 | 15.364 | 16.102 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.392 | 14.857 | 15.656 | 90.00 | 90.00 | 90.00 | -918.767 eV | 1.35% | Download CIF |
| MACE-OFF | P212121 (19) | 5.239 | 15.163 | 15.734 | 90.00 | 90.00 | 90.00 | -95789.928 kJ/mol | 1.40% | Download CIF |
| UMA Best | P212121 (19) | 5.482 | 15.343 | 16.070 | 90.00 | 90.00 | 90.00 | -913.360 eV | 0.12% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.509 | 14.627 | 15.451 | 90.00 | 90.00 | 90.00 | -918.792 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.799 | 15.440 | 16.699 | 90.00 | 90.00 | 90.00 | -95789.835 kJ/mol | 2.84% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.872 | 15.747 | 17.369 | 90.00 | 90.00 | 90.00 | -913.246 eV | 3.64% | 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.