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) | 8.028 | 10.568 | 22.568 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.239 | 10.416 | 21.917 | 90.00 | 90.00 | 90.00 | -1229.980 eV | 1.16% | Download CIF |
| MACE-OFF Best | P212121 (19) | 8.003 | 10.444 | 22.254 | 90.00 | 90.00 | 90.00 | -192202.564 kJ/mol | 0.48% | Download CIF |
| UMA | P212121 (19) | 8.195 | 10.659 | 22.680 | 90.00 | 90.00 | 90.00 | -1224.440 eV | 0.57% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.441 | 9.774 | 22.447 | 90.00 | 90.00 | 90.00 | -1230.126 eV | 2.20% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.362 | 9.983 | 22.468 | 90.00 | 90.00 | 90.00 | -192202.792 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.522 | 10.195 | 23.033 | 90.00 | 90.00 | 90.00 | -1223.971 eV | 1.96% | 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.