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) | 10.328 | 15.657 | 23.713 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.089 | 15.351 | 23.206 | 90.00 | 90.00 | 90.00 | -2252.165 eV | 1.07% | Download CIF |
| MACE-OFF Best | Pbca (61) | 10.331 | 15.736 | 23.278 | 90.00 | 90.00 | 90.00 | -465069.242 kJ/mol | 0.40% | Download CIF |
| UMA | Pbca (61) | 10.512 | 15.773 | 23.875 | 90.00 | 90.00 | 90.00 | -2245.301 eV | 0.53% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.133 | 15.453 | 23.049 | 90.00 | 90.00 | 90.00 | -2252.430 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.383 | 15.807 | 23.038 | 90.00 | 90.00 | 90.00 | -465069.195 kJ/mol | 0.72% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.117 | 15.896 | 24.888 | 90.00 | 90.00 | 90.00 | -2244.318 eV | 1.42% | 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.