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) | 8.923 | 16.885 | 22.686 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.754 | 16.958 | 22.524 | 90.00 | 90.00 | 90.00 | -2338.298 eV | 0.51% | Download CIF |
| MACE-OFF Best | P212121 (19) | 8.893 | 16.871 | 22.543 | 90.00 | 90.00 | 90.00 | -247827.284 kJ/mol | 0.17% | Download CIF |
| UMA | P212121 (19) | 8.954 | 17.004 | 22.695 | 90.00 | 90.00 | 90.00 | -2326.849 eV | 0.18% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.794 | 17.069 | 22.211 | 90.00 | 90.00 | 90.00 | -2338.295 eV | 0.77% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.871 | 16.971 | 21.791 | 90.00 | 90.00 | 90.00 | -247827.493 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.000 | 17.249 | 22.220 | 90.00 | 90.00 | 90.00 | -2326.606 eV | 0.85% | 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.