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) | 7.565 | 17.590 | 27.120 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.299 | 16.991 | 27.038 | 90.00 | 90.00 | 90.00 | -2294.686 eV | 1.21% | Download CIF |
| MACE-OFF | P212121 (19) | 7.373 | 16.847 | 26.865 | 90.00 | 90.00 | 90.00 | -233663.231 kJ/mol | 1.28% | Download CIF |
| UMA Best | P212121 (19) | 7.518 | 17.299 | 27.178 | 90.00 | 90.00 | 90.00 | -2285.652 eV | 0.41% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.327 | 16.913 | 26.888 | 90.00 | 90.00 | 90.00 | -2294.690 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.436 | 16.705 | 26.437 | 90.00 | 90.00 | 90.00 | -233663.605 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.611 | 16.994 | 26.940 | 90.00 | 90.00 | 90.00 | -2285.570 eV | 0.78% | 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.