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 | P32 (145) | 12.713 | 12.713 | 12.089 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P32 (145) | 12.422 | 12.422 | 11.551 | 90.00 | 90.00 | 120.00 | -1082.272 eV | 1.51% | Download CIF |
| MACE-OFF | P32 (145) | 12.613 | 12.613 | 11.708 | 90.00 | 90.00 | 120.00 | -109629.147 kJ/mol | 0.79% | Download CIF |
| UMA Best | P32 (145) | 12.724 | 12.724 | 11.982 | 90.00 | 90.00 | 120.00 | -1079.687 eV | 0.18% | Download CIF |
| GAFF+MACE | P32 (145) | 12.408 | 12.408 | 11.469 | 90.00 | 90.00 | 120.00 | -1082.278 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P32 (145) | 12.432 | 12.432 | 11.332 | 90.00 | 90.00 | 120.00 | -109629.342 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P32 (145) | 12.558 | 12.558 | 11.611 | 90.00 | 90.00 | 120.00 | -1079.538 eV | 1.07% | 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.