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) | 9.010 | 12.812 | 11.691 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 9.010 | 12.812 | 11.691 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Pbca (61) | 8.334 | 13.088 | 11.674 | 90.00 | 90.00 | 90.00 | -123594.812 kJ/mol | 1.63% | Download CIF |
| UMA | Pbca (61) | 8.934 | 12.707 | 11.564 | 90.00 | 90.00 | 90.00 | -892.281 eV | 0.46% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.010 | 12.812 | 11.691 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.454 | 12.949 | 11.707 | 90.00 | 90.00 | 90.00 | -123594.781 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.068 | 12.557 | 11.509 | 90.00 | 90.00 | 90.00 | -892.213 eV | 0.70% | 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.