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) | 9.704 | 19.584 | 12.224 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.751 | 19.642 | 12.248 | 90.00 | 90.00 | 90.00 | -1638.076 eV | 0.16% | Download CIF |
| MACE-OFF | Pbca (61) | 9.269 | 20.411 | 11.877 | 90.00 | 90.00 | 90.00 | -186206.918 kJ/mol | 1.92% | Download CIF |
| UMA Best | Pbca (61) | 9.731 | 19.645 | 12.230 | 90.00 | 90.00 | 90.00 | -1632.067 eV | 0.11% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.820 | 19.515 | 12.284 | 90.00 | 90.00 | 90.00 | -1638.095 eV | 0.34% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.527 | 19.817 | 11.991 | 90.00 | 90.00 | 90.00 | -186206.807 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.867 | 19.461 | 12.401 | 90.00 | 90.00 | 90.00 | -1631.768 eV | 0.63% | 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.