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) | 5.420 | 8.709 | 19.375 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.577 | 8.815 | 19.798 | 90.00 | 90.00 | 90.00 | -591.028 eV | 1.05% | Download CIF |
| MACE-OFF Best | P212121 (19) | 5.346 | 8.707 | 19.375 | 90.00 | 90.00 | 90.00 | -105489.931 kJ/mol | 0.23% | Download CIF |
| UMA | P212121 (19) | 5.489 | 8.763 | 19.604 | 90.00 | 90.00 | 90.00 | -589.880 eV | 0.51% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.444 | 8.660 | 20.798 | 90.00 | 90.00 | 90.00 | -591.026 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.259 | 8.729 | 19.539 | 90.00 | 90.00 | 90.00 | -105489.940 kJ/mol | 0.67% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.460 | 8.770 | 19.790 | 90.00 | 90.00 | 90.00 | -589.878 eV | 0.60% | 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.