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) | 7.971 | 29.396 | 10.531 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.567 | 29.046 | 10.633 | 90.00 | 90.00 | 90.00 | -1588.695 eV | 1.21% | Download CIF |
| MACE-OFF | Pbca (61) | 7.576 | 29.427 | 10.299 | 90.00 | 90.00 | 90.00 | -169825.147 kJ/mol | 1.21% | Download CIF |
| UMA Best | Pbca (61) | 7.971 | 29.409 | 10.534 | 90.00 | 90.00 | 90.00 | -1580.894 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.712 | 28.121 | 10.679 | 90.00 | 90.00 | 90.00 | -1588.643 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.681 | 28.212 | 10.398 | 90.00 | 90.00 | 90.00 | -169825.129 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.961 | 28.313 | 10.587 | 90.00 | 90.00 | 90.00 | -1580.621 eV | 0.72% | 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.