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 | P-1 (2) | 7.380 | 8.258 | 20.722 | 89.25 | 88.45 | 63.46 | - | - | Download CIF |
| MACE | P-1 (2) | 7.934 | 7.946 | 19.586 | 94.57 | 93.80 | 116.09 | -738.747 eV | 8.66% | Download CIF |
| MACE-OFF | P-1 (2) | 7.324 | 8.180 | 20.562 | 89.77 | 88.97 | 63.43 | -92860.672 kJ/mol | 0.51% | Download CIF |
| UMA Best | P-1 (2) | 7.453 | 8.280 | 20.845 | 89.42 | 88.47 | 63.29 | -736.823 eV | 0.34% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.782 | 8.000 | 19.946 | 97.32 | 95.47 | 114.55 | -738.443 eV | 8.18% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.166 | 8.071 | 21.041 | 87.54 | 87.04 | 63.90 | -92860.839 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.594 | 8.230 | 21.181 | 89.34 | 87.63 | 63.29 | -736.559 eV | 1.01% | 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.