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) | 7.114 | 8.021 | 27.981 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.243 | 7.466 | 27.727 | 90.00 | 90.00 | 90.00 | -1087.555 eV | 1.60% | Download CIF |
| MACE-OFF | Pbca (61) | 7.192 | 7.313 | 28.475 | 90.00 | 90.00 | 90.00 | -135882.719 kJ/mol | 1.95% | Download CIF |
| UMA Best | Pbca (61) | 7.116 | 8.020 | 27.993 | 90.00 | 90.00 | 90.00 | -1085.285 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.299 | 28.344 | 7.330 | 90.00 | 90.00 | 90.00 | -1087.378 eV | 54.97% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.230 | 28.971 | 7.231 | 90.00 | 90.00 | 90.00 | -135882.651 kJ/mol | 56.17% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.220 | 7.788 | 28.918 | 90.00 | 90.00 | 90.00 | -1085.087 eV | 1.29% | 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.