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) | 11.445 | 21.275 | 16.594 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.454 | 21.283 | 16.604 | 90.00 | 90.00 | 90.00 | -2855.342 eV | 0.03% | Download CIF |
| MACE-OFF | Pbca (61) | 11.366 | 20.952 | 15.896 | 90.00 | 90.00 | 90.00 | -298947.986 kJ/mol | 1.07% | Download CIF |
| UMA Best | Pbca (61) | 11.446 | 21.271 | 16.594 | 90.00 | 90.00 | 90.00 | -2843.936 eV | 0.00% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.222 | 22.398 | 16.151 | 90.00 | 90.00 | 90.00 | -2855.402 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.238 | 21.920 | 15.419 | 90.00 | 90.00 | 90.00 | -298948.049 kJ/mol | 1.99% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.516 | 22.149 | 15.898 | 90.00 | 90.00 | 90.00 | -2843.412 eV | 1.49% | 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.