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) | 7.763 | 14.554 | 27.377 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.776 | 14.445 | 26.375 | 90.00 | 90.00 | 90.00 | -2005.386 eV | 0.76% | Download CIF |
| MACE-OFF | Pbca (61) | 7.674 | 14.305 | 27.435 | 90.00 | 90.00 | 90.00 | -304553.087 kJ/mol | 0.51% | Download CIF |
| UMA Best | Pbca (61) | 7.856 | 14.684 | 27.645 | 90.00 | 90.00 | 90.00 | -1994.021 eV | 0.51% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.773 | 14.368 | 26.682 | 90.00 | 90.00 | 90.00 | -2005.307 eV | 0.66% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.011 | 14.300 | 26.607 | 90.00 | 90.00 | 90.00 | -304552.250 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.814 | 15.118 | 27.291 | 90.00 | 90.00 | 90.00 | -1993.823 eV | 0.81% | 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.