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) | 7.269 | 14.031 | 26.229 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.279 | 13.992 | 26.163 | 90.00 | 90.00 | 90.00 | -1821.444 eV | 0.11% | Download CIF |
| MACE-OFF | Pbca (61) | 7.050 | 14.049 | 25.742 | 90.00 | 90.00 | 90.00 | -195859.902 kJ/mol | 0.83% | Download CIF |
| UMA Best | Pbca (61) | 7.269 | 14.032 | 26.232 | 90.00 | 90.00 | 90.00 | -1814.685 eV | 0.00% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.814 | 14.381 | 23.236 | 90.00 | 90.00 | 90.00 | -1822.014 eV | 3.57% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.159 | 14.989 | 23.568 | 90.00 | 90.00 | 90.00 | -195860.112 kJ/mol | 3.08% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.470 | 14.779 | 23.872 | 90.00 | 90.00 | 90.00 | -1814.519 eV | 2.85% | 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.