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) | 7.622 | 11.003 | 27.959 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.642 | 10.820 | 27.528 | 90.00 | 90.00 | 90.00 | -1582.790 eV | 0.58% | Download CIF |
| MACE-OFF | Pbca (61) | 7.377 | 10.600 | 28.095 | 90.00 | 90.00 | 90.00 | -198627.693 kJ/mol | 1.23% | Download CIF |
| UMA Best | Pbca (61) | 7.622 | 11.005 | 27.971 | 90.00 | 90.00 | 90.00 | -1578.913 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.499 | 10.680 | 27.550 | 90.00 | 90.00 | 90.00 | -1583.263 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.978 | 11.176 | 28.054 | 90.00 | 90.00 | 90.00 | -198627.400 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.162 | 11.715 | 27.408 | 90.00 | 90.00 | 90.00 | -1578.490 eV | 2.41% | 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.