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) | 7.172 | 11.798 | 15.359 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.225 | 11.710 | 14.635 | 90.00 | 90.00 | 90.00 | -867.539 eV | 1.03% | Download CIF |
| MACE-OFF | P212121 (19) | 7.038 | 11.467 | 14.797 | 90.00 | 90.00 | 90.00 | -91485.885 kJ/mol | 1.39% | Download CIF |
| UMA Best | P212121 (19) | 7.203 | 11.815 | 15.122 | 90.00 | 90.00 | 90.00 | -863.240 eV | 0.35% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.110 | 10.793 | 13.038 | 90.00 | 90.00 | 90.00 | -867.473 eV | 8.44% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.195 | 11.263 | 14.649 | 90.00 | 90.00 | 90.00 | -91485.973 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.165 | 10.395 | 13.827 | 90.00 | 90.00 | 90.00 | -862.242 eV | 8.27% | 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.