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) | 7.736 | 13.825 | 20.329 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.644 | 13.427 | 20.022 | 90.00 | 90.00 | 90.00 | -1471.294 eV | 0.93% | Download CIF |
| MACE-OFF | Pbca (61) | 7.620 | 13.549 | 19.698 | 90.00 | 90.00 | 90.00 | -165845.400 kJ/mol | 1.10% | Download CIF |
| UMA Best | Pbca (61) | 7.657 | 13.746 | 20.219 | 90.00 | 90.00 | 90.00 | -1462.592 eV | 0.36% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.737 | 13.339 | 19.813 | 90.00 | 90.00 | 90.00 | -1471.300 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.845 | 13.517 | 19.171 | 90.00 | 90.00 | 90.00 | -165845.431 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.792 | 13.640 | 19.926 | 90.00 | 90.00 | 90.00 | -1462.604 eV | 0.68% | 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.