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) | 7.677 | 11.025 | 22.995 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.756 | 11.244 | 22.024 | 90.00 | 90.00 | 90.00 | -1336.223 eV | 1.21% | Download CIF |
| MACE-OFF | Pbca (61) | 7.388 | 10.727 | 22.489 | 90.00 | 90.00 | 90.00 | -169114.160 kJ/mol | 1.44% | Download CIF |
| UMA Best | Pbca (61) | 7.554 | 11.009 | 22.967 | 90.00 | 90.00 | 90.00 | -1330.639 eV | 0.31% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.792 | 11.428 | 21.912 | 90.00 | 90.00 | 90.00 | -1336.254 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.376 | 10.720 | 22.490 | 90.00 | 90.00 | 90.00 | -169114.161 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.631 | 10.918 | 22.918 | 90.00 | 90.00 | 90.00 | -1330.672 eV | 0.32% | 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.