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) | 10.261 | 12.957 | 21.282 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.705 | 12.371 | 20.983 | 90.00 | 90.00 | 90.00 | -2022.093 eV | 1.71% | Download CIF |
| MACE-OFF | Pbca (61) | 10.188 | 12.871 | 20.782 | 90.00 | 90.00 | 90.00 | -236961.108 kJ/mol | 0.62% | Download CIF |
| UMA Best | Pbca (61) | 10.297 | 12.919 | 21.397 | 90.00 | 90.00 | 90.00 | -2013.527 eV | 0.20% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.597 | 12.602 | 20.938 | 90.00 | 90.00 | 90.00 | -2021.935 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.380 | 12.976 | 20.648 | 90.00 | 90.00 | 90.00 | -236960.948 kJ/mol | 0.71% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.485 | 13.022 | 20.923 | 90.00 | 90.00 | 90.00 | -2013.306 eV | 0.73% | 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.