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) | 5.601 | 16.647 | 21.337 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.323 | 16.845 | 20.930 | 90.00 | 90.00 | 90.00 | -1316.178 eV | 1.34% | Download CIF |
| MACE-OFF | P212121 (19) | 5.423 | 16.466 | 21.121 | 90.00 | 90.00 | 90.00 | -157892.981 kJ/mol | 0.88% | Download CIF |
| UMA Best | P212121 (19) | 5.603 | 16.653 | 21.346 | 90.00 | 90.00 | 90.00 | -1307.706 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.360 | 16.584 | 21.084 | 90.00 | 90.00 | 90.00 | -1315.947 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.372 | 16.457 | 21.241 | 90.00 | 90.00 | 90.00 | -157893.026 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.478 | 16.883 | 21.501 | 90.00 | 90.00 | 90.00 | -1307.570 eV | 0.73% | 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.