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) | 10.306 | 11.887 | 10.993 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 10.335 | 11.883 | 10.931 | 90.00 | 90.00 | 90.00 | -913.930 eV | 0.15% | Download CIF |
| MACE-OFF | Pbca (61) | 10.212 | 11.715 | 10.910 | 90.00 | 90.00 | 90.00 | -149823.714 kJ/mol | 0.52% | Download CIF |
| UMA | Pbca (61) | 10.385 | 12.451 | 11.115 | 90.00 | 90.00 | 90.00 | -905.789 eV | 1.10% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.290 | 11.938 | 10.938 | 90.00 | 90.00 | 90.00 | -913.926 eV | 0.18% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.145 | 11.666 | 10.952 | 90.00 | 90.00 | 90.00 | -149823.720 kJ/mol | 0.63% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.262 | 12.540 | 11.129 | 90.00 | 90.00 | 90.00 | -905.673 eV | 1.19% | 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.