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 | Pbca (61) | 10.696 | 12.969 | 20.563 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.217 | 12.594 | 23.626 | 90.00 | 90.00 | 90.00 | -1673.916 eV | 3.71% | Download CIF |
| MACE-OFF | Pbca (61) | 10.562 | 12.783 | 20.371 | 90.00 | 90.00 | 90.00 | -313445.969 kJ/mol | 0.60% | Download CIF |
| UMA Best | Pbca (61) | 10.726 | 13.052 | 20.692 | 90.00 | 90.00 | 90.00 | -1665.744 eV | 0.26% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.219 | 13.149 | 21.279 | 90.00 | 90.00 | 90.00 | -1673.253 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.164 | 12.723 | 20.667 | 90.00 | 90.00 | 90.00 | -313447.087 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.269 | 13.193 | 21.162 | 90.00 | 90.00 | 90.00 | -1665.395 eV | 1.44% | 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.