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 | P212121 (19) | 9.488 | 10.077 | 21.454 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.607 | 9.905 | 20.791 | 90.00 | 90.00 | 90.00 | -1378.117 eV | 1.01% | Download CIF |
| MACE-OFF | P212121 (19) | 9.364 | 9.961 | 21.287 | 90.00 | 90.00 | 90.00 | -153969.791 kJ/mol | 0.54% | Download CIF |
| UMA Best | P212121 (19) | 9.491 | 10.080 | 21.460 | 90.00 | 90.00 | 90.00 | -1371.258 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.576 | 9.821 | 20.659 | 90.00 | 90.00 | 90.00 | -1378.156 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.228 | 10.006 | 21.645 | 90.00 | 90.00 | 90.00 | -153969.901 kJ/mol | 0.72% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.385 | 10.095 | 21.754 | 90.00 | 90.00 | 90.00 | -1371.163 eV | 0.44% | 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.