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) | 7.309 | 29.658 | 12.997 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.335 | 28.664 | 13.127 | 90.00 | 90.00 | 90.00 | -1876.943 eV | 0.78% | Download CIF |
| MACE-OFF | Pbca (61) | 7.195 | 28.953 | 12.633 | 90.00 | 90.00 | 90.00 | -219441.582 kJ/mol | 1.12% | Download CIF |
| UMA Best | Pbca (61) | 7.307 | 29.454 | 12.864 | 90.00 | 90.00 | 90.00 | -1869.196 eV | 0.29% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.908 | 29.503 | 13.352 | 90.00 | 90.00 | 90.00 | -1876.883 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.970 | 29.805 | 12.633 | 90.00 | 90.00 | 90.00 | -219441.319 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.921 | 30.345 | 13.097 | 90.00 | 90.00 | 90.00 | -1868.678 eV | 1.40% | 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.