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) | 5.865 | 9.752 | 33.456 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.835 | 9.864 | 32.431 | 90.00 | 90.00 | 90.00 | -1275.286 eV | 0.79% | Download CIF |
| MACE-OFF | P212121 (19) | 5.707 | 9.605 | 33.154 | 90.00 | 90.00 | 90.00 | -149548.534 kJ/mol | 0.85% | Download CIF |
| UMA Best | P212121 (19) | 5.883 | 9.780 | 33.512 | 90.00 | 90.00 | 90.00 | -1267.410 eV | 0.13% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.779 | 9.833 | 32.954 | 90.00 | 90.00 | 90.00 | -1275.178 eV | 0.63% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.675 | 9.647 | 33.446 | 90.00 | 90.00 | 90.00 | -149548.512 kJ/mol | 0.72% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.862 | 9.831 | 33.883 | 90.00 | 90.00 | 90.00 | -1267.363 eV | 0.36% | 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.