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 | P-1 (2) | 9.085 | 11.555 | 13.974 | 78.85 | 73.09 | 84.95 | - | - | Download CIF |
| MACE | P-1 (2) | 9.063 | 11.363 | 13.952 | 78.97 | 73.49 | 85.65 | -929.778 eV | 0.46% | Download CIF |
| MACE-OFF | P-1 (2) | 9.141 | 11.356 | 13.167 | 81.85 | 74.47 | 85.82 | -98987.392 kJ/mol | 1.84% | Download CIF |
| UMA Best | P-1 (2) | 9.088 | 11.563 | 13.976 | 78.89 | 73.11 | 84.95 | -926.453 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.449 | 11.240 | 13.375 | 82.28 | 72.36 | 87.46 | -929.748 eV | 2.45% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.377 | 11.314 | 12.929 | 83.64 | 74.63 | 88.10 | -98987.346 kJ/mol | 3.01% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.411 | 11.431 | 13.334 | 82.47 | 73.94 | 88.13 | -926.362 eV | 2.25% | 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.