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) | 12.072 | 18.882 | 12.509 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.664 | 18.759 | 12.499 | 90.00 | 90.00 | 90.00 | -2001.600 eV | 0.68% | Download CIF |
| MACE-OFF | Pbca (61) | 11.867 | 11.881 | 18.307 | 90.00 | 90.00 | 90.00 | -212787.281 kJ/mol | 14.19% | Download CIF |
| UMA Best | Pbca (61) | 11.992 | 18.822 | 12.390 | 90.00 | 90.00 | 90.00 | -1998.851 eV | 0.32% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.678 | 19.687 | 12.268 | 90.00 | 90.00 | 90.00 | -2000.828 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.534 | 11.835 | 18.935 | 90.00 | 90.00 | 90.00 | -212787.137 kJ/mol | 15.52% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.827 | 19.651 | 12.058 | 90.00 | 90.00 | 90.00 | -1998.302 eV | 1.62% | 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.