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) | 10.463 | 12.066 | 11.027 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 10.402 | 11.942 | 10.905 | 90.00 | 90.00 | 90.00 | -913.932 eV | 0.45% | Download CIF |
| MACE-OFF | Pbca (61) | 10.326 | 11.634 | 10.916 | 90.00 | 90.00 | 90.00 | -149823.703 kJ/mol | 0.98% | Download CIF |
| UMA | Pbca (61) | 10.514 | 12.390 | 11.093 | 90.00 | 90.00 | 90.00 | -905.810 eV | 0.63% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.293 | 11.925 | 10.941 | 90.00 | 90.00 | 90.00 | -913.925 eV | 0.59% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.146 | 11.664 | 10.953 | 90.00 | 90.00 | 90.00 | -149823.720 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.262 | 12.540 | 11.129 | 90.00 | 90.00 | 90.00 | -905.673 eV | 1.13% | 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.