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) | 7.294 | 13.961 | 35.094 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 7.282 | 13.832 | 34.997 | 90.00 | 90.00 | 90.00 | -2548.212 eV | 0.23% | Download CIF |
| MACE-OFF | Pbca (61) | 7.208 | 13.771 | 34.546 | 90.00 | 90.00 | 90.00 | -290720.594 kJ/mol | 0.68% | Download CIF |
| UMA | Pbca (61) | 7.330 | 14.048 | 35.306 | 90.00 | 90.00 | 90.00 | -2537.119 eV | 0.29% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.273 | 13.787 | 35.009 | 90.00 | 90.00 | 90.00 | -2548.173 eV | 0.29% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.168 | 13.876 | 34.938 | 90.00 | 90.00 | 90.00 | -290720.370 kJ/mol | 0.46% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.278 | 14.124 | 35.451 | 90.00 | 90.00 | 90.00 | -2537.006 eV | 0.40% | 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.