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) | 7.433 | 11.813 | 12.675 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.369 | 11.849 | 12.470 | 90.00 | 90.00 | 90.00 | -716.385 eV | 0.47% | Download CIF |
| MACE-OFF | P212121 (19) | 6.941 | 11.493 | 12.591 | 90.00 | 90.00 | 90.00 | -82942.549 kJ/mol | 1.66% | Download CIF |
| UMA Best | P212121 (19) | 7.419 | 11.807 | 12.659 | 90.00 | 90.00 | 90.00 | -714.434 eV | 0.06% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.325 | 11.862 | 12.456 | 90.00 | 90.00 | 90.00 | -716.303 eV | 0.60% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.992 | 11.477 | 12.562 | 90.00 | 90.00 | 90.00 | -82942.535 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.206 | 11.646 | 12.605 | 90.00 | 90.00 | 90.00 | -714.460 eV | 0.84% | 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.