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 | Pbcn (60) | 7.347 | 12.681 | 14.764 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 7.305 | 12.466 | 14.532 | 90.00 | 90.00 | 90.00 | -946.267 eV | 0.64% | Download CIF |
| MACE-OFF | Pbcn (60) | 7.150 | 12.549 | 14.225 | 90.00 | 90.00 | 90.00 | -103810.155 kJ/mol | 1.23% | Download CIF |
| UMA Best | Pbcn (60) | 7.348 | 12.690 | 14.776 | 90.00 | 90.00 | 90.00 | -943.322 eV | 0.03% | Download CIF |
| GAFF+MACE | Pbcn (60) | 7.327 | 12.459 | 14.462 | 90.00 | 90.00 | 90.00 | -946.271 eV | 0.68% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 7.179 | 12.546 | 14.273 | 90.00 | 90.00 | 90.00 | -103810.143 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | Pbcn (60) | 7.313 | 12.706 | 14.698 | 90.00 | 90.00 | 90.00 | -943.250 eV | 0.19% | 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.