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) | 9.578 | 11.765 | 20.215 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.258 | 11.713 | 19.885 | 90.00 | 90.00 | 90.00 | -1449.519 eV | 0.90% | Download CIF |
| MACE-OFF | P212121 (19) | 9.195 | 11.657 | 19.789 | 90.00 | 90.00 | 90.00 | -157838.234 kJ/mol | 1.17% | Download CIF |
| UMA Best | P212121 (19) | 9.404 | 11.804 | 20.285 | 90.00 | 90.00 | 90.00 | -1445.211 eV | 0.42% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.411 | 11.753 | 19.594 | 90.00 | 90.00 | 90.00 | -1449.481 eV | 0.82% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.303 | 11.671 | 19.407 | 90.00 | 90.00 | 90.00 | -157838.235 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.405 | 11.818 | 19.816 | 90.00 | 90.00 | 90.00 | -1445.137 eV | 0.71% | 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.