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) | 6.261 | 7.543 | 21.941 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 6.261 | 7.543 | 21.941 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P212121 (19) | 6.171 | 7.574 | 21.945 | 90.00 | 90.00 | 90.00 | -140282.054 kJ/mol | 0.31% | Download CIF |
| UMA | P212121 (19) | 6.396 | 7.722 | 22.423 | 90.00 | 90.00 | 90.00 | -598.369 eV | 1.12% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.261 | 7.543 | 21.941 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.681 | 7.343 | 22.431 | 90.00 | 90.00 | 90.00 | -140282.366 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.379 | 7.936 | 22.163 | 90.00 | 90.00 | 90.00 | -598.332 eV | 1.35% | 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.