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) | 9.448 | 11.423 | 30.490 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.075 | 11.149 | 29.768 | 90.00 | 90.00 | 90.00 | -2089.026 eV | 1.45% | Download CIF |
| MACE-OFF | Pbca (61) | 9.103 | 11.177 | 29.924 | 90.00 | 90.00 | 90.00 | -216799.892 kJ/mol | 1.28% | Download CIF |
| UMA Best | Pbca (61) | 9.175 | 11.412 | 30.384 | 90.00 | 90.00 | 90.00 | -2081.880 eV | 0.56% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.492 | 11.314 | 30.717 | 90.00 | 90.00 | 90.00 | -2089.579 eV | 1.97% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.401 | 11.454 | 31.268 | 90.00 | 90.00 | 90.00 | -216799.724 kJ/mol | 2.32% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.549 | 11.480 | 31.570 | 90.00 | 90.00 | 90.00 | -2081.273 eV | 2.26% | 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.