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 | Pbca (61) | 7.665 | 9.697 | 15.235 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.841 | 9.226 | 14.502 | 90.00 | 90.00 | 90.00 | -735.488 eV | 1.99% | Download CIF |
| MACE-OFF | Pbca (61) | 7.453 | 9.655 | 15.335 | 90.00 | 90.00 | 90.00 | -94302.979 kJ/mol | 0.64% | Download CIF |
| UMA Best | Pbca (61) | 7.784 | 9.838 | 15.329 | 90.00 | 90.00 | 90.00 | -733.746 eV | 0.60% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.434 | 10.657 | 13.150 | 90.00 | 90.00 | 90.00 | -734.362 eV | 4.43% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.949 | 10.768 | 13.749 | 90.00 | 90.00 | 90.00 | -94302.261 kJ/mol | 4.08% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.966 | 11.240 | 13.771 | 90.00 | 90.00 | 90.00 | -733.082 eV | 4.91% | 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.