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) | 14.646 | 14.779 | 17.737 | 70.74 | 72.13 | 69.63 | - | - | Download CIF |
| MACE Best | P-1 (2) | 14.646 | 14.779 | 17.737 | 70.74 | 72.13 | 69.63 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 14.369 | 14.791 | 17.233 | 70.24 | 72.14 | 70.15 | -432767.839 kJ/mol | 0.90% | Download CIF |
| UMA | P-1 (2) | 14.796 | 15.067 | 18.007 | 70.70 | 72.55 | 69.70 | -2006.686 eV | 0.80% | Download CIF |
| GAFF+MACE | P-1 (2) | 14.646 | 14.779 | 17.737 | 70.74 | 72.13 | 69.63 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 14.216 | 14.614 | 17.601 | 69.09 | 72.79 | 70.17 | -432767.896 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P-1 (2) | 14.795 | 14.987 | 18.147 | 69.19 | 72.75 | 70.30 | -2006.727 eV | 1.05% | 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.