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) | 6.365 | 17.965 | 18.840 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.325 | 17.815 | 18.733 | 90.00 | 90.00 | 90.00 | -1463.342 eV | 0.34% | Download CIF |
| MACE-OFF | P212121 (19) | 6.244 | 17.860 | 18.673 | 90.00 | 90.00 | 90.00 | -159675.317 kJ/mol | 0.56% | Download CIF |
| UMA Best | P212121 (19) | 6.367 | 17.971 | 18.843 | 90.00 | 90.00 | 90.00 | -1455.760 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.161 | 17.924 | 18.788 | 90.00 | 90.00 | 90.00 | -1463.336 eV | 0.62% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.088 | 17.883 | 19.007 | 90.00 | 90.00 | 90.00 | -159675.352 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.188 | 18.243 | 18.967 | 90.00 | 90.00 | 90.00 | -1455.723 eV | 0.83% | 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.