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 | P21212 (18) | 12.519 | 19.772 | 6.171 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21212 (18) | 12.536 | 18.888 | 6.035 | 90.00 | 90.00 | 90.00 | -1011.845 eV | 1.14% | Download CIF |
| MACE-OFF | P21212 (18) | 12.408 | 19.686 | 6.084 | 90.00 | 90.00 | 90.00 | -122251.584 kJ/mol | 0.46% | Download CIF |
| UMA | P21212 (18) | 12.552 | 19.831 | 6.172 | 90.00 | 90.00 | 90.00 | -1008.249 eV | 0.10% | Download CIF |
| GAFF+MACE | P21212 (18) | 12.575 | 18.890 | 6.119 | 90.00 | 90.00 | 90.00 | -1011.682 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P21212 (18) | 12.342 | 19.522 | 6.076 | 90.00 | 90.00 | 90.00 | -122251.547 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA Best | P21212 (18) | 12.497 | 19.780 | 6.177 | 90.00 | 90.00 | 90.00 | -1008.167 eV | 0.05% | 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.