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 | Pna21 (33) | 11.684 | 17.876 | 12.031 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 11.407 | 17.645 | 11.314 | 90.00 | 90.00 | 90.00 | -1614.476 eV | 1.60% | Download CIF |
| MACE-OFF | Pna21 (33) | 11.499 | 17.625 | 11.466 | 90.00 | 90.00 | 90.00 | -169071.666 kJ/mol | 1.28% | Download CIF |
| UMA Best | Pna21 (33) | 11.655 | 18.022 | 11.714 | 90.00 | 90.00 | 90.00 | -1615.183 eV | 0.62% | Download CIF |
| GAFF+MACE | Pna21 (33) | 11.501 | 17.923 | 11.292 | 90.00 | 90.00 | 90.00 | -1614.354 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 11.601 | 17.882 | 11.481 | 90.00 | 90.00 | 90.00 | -169071.225 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | Pna21 (33) | 11.639 | 17.811 | 11.648 | 90.00 | 90.00 | 90.00 | -1615.107 eV | 0.66% | 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.