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) | 9.120 | 9.825 | 18.530 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.899 | 9.323 | 18.099 | 90.00 | 90.00 | 90.00 | -1120.629 eV | 1.64% | Download CIF |
| MACE-OFF | P212121 (19) | 9.049 | 9.462 | 18.481 | 90.00 | 90.00 | 90.00 | -146956.998 kJ/mol | 0.79% | Download CIF |
| UMA Best | P212121 (19) | 9.136 | 9.840 | 18.559 | 90.00 | 90.00 | 90.00 | -1113.289 eV | 0.08% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.656 | 9.803 | 18.369 | 90.00 | 90.00 | 90.00 | -1119.663 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.598 | 9.851 | 18.588 | 90.00 | 90.00 | 90.00 | -146956.331 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.867 | 10.073 | 18.745 | 90.00 | 90.00 | 90.00 | -1112.904 eV | 1.08% | 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.