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) | 11.400 | 24.115 | 15.140 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.455 | 23.233 | 15.133 | 90.00 | 90.00 | 90.00 | -2882.298 eV | 0.70% | Download CIF |
| MACE-OFF | Pbca (61) | 11.337 | 23.865 | 14.902 | 90.00 | 90.00 | 90.00 | -319953.192 kJ/mol | 0.53% | Download CIF |
| UMA Best | Pbca (61) | 11.401 | 24.118 | 15.142 | 90.00 | 90.00 | 90.00 | -2869.679 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.498 | 23.283 | 15.214 | 90.00 | 90.00 | 90.00 | -2882.041 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.267 | 23.608 | 14.775 | 90.00 | 90.00 | 90.00 | -319953.394 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.431 | 23.870 | 15.162 | 90.00 | 90.00 | 90.00 | -2869.384 eV | 0.24% | 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.