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) | 8.995 | 27.023 | 9.329 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.549 | 26.148 | 9.752 | 90.00 | 90.00 | 90.00 | -1543.497 eV | 2.12% | Download CIF |
| MACE-OFF | Pbca (61) | 8.676 | 26.938 | 8.893 | 90.00 | 90.00 | 90.00 | -149152.886 kJ/mol | 1.42% | Download CIF |
| UMA Best | Pbca (61) | 8.989 | 27.015 | 9.328 | 90.00 | 90.00 | 90.00 | -1538.934 eV | 0.02% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.387 | 26.126 | 9.672 | 90.00 | 90.00 | 90.00 | -1543.299 eV | 2.29% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.760 | 27.189 | 8.885 | 90.00 | 90.00 | 90.00 | -149152.526 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.052 | 27.133 | 9.169 | 90.00 | 90.00 | 90.00 | -1538.838 eV | 0.46% | 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.