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) | 11.407 | 22.636 | 12.290 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.045 | 22.510 | 12.007 | 90.00 | 90.00 | 90.00 | -2101.802 eV | 1.01% | Download CIF |
| MACE-OFF | Pbca (61) | 11.172 | 22.364 | 11.877 | 90.00 | 90.00 | 90.00 | -256187.790 kJ/mol | 1.10% | Download CIF |
| UMA Best | Pbca (61) | 11.308 | 22.673 | 12.212 | 90.00 | 90.00 | 90.00 | -2091.585 eV | 0.28% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.398 | 22.201 | 12.067 | 90.00 | 90.00 | 90.00 | -2102.509 eV | 0.64% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.072 | 22.225 | 11.993 | 90.00 | 90.00 | 90.00 | -256187.749 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.209 | 23.021 | 12.439 | 90.00 | 90.00 | 90.00 | -2090.757 eV | 0.78% | 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.