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) | 7.161 | 9.413 | 15.565 | 101.59 | 99.07 | 94.48 | - | - | Download CIF |
| MACE | P-1 (2) | 6.908 | 9.290 | 15.345 | 100.77 | 100.51 | 94.10 | -644.715 eV | 1.29% | Download CIF |
| MACE-OFF | P-1 (2) | 6.947 | 9.209 | 15.113 | 100.08 | 99.27 | 95.13 | -66716.860 kJ/mol | 1.56% | Download CIF |
| UMA Best | P-1 (2) | 7.117 | 9.380 | 15.520 | 101.49 | 99.10 | 94.67 | -641.295 eV | 0.24% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.896 | 9.281 | 14.689 | 101.79 | 94.25 | 93.98 | -644.548 eV | 2.30% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.958 | 9.162 | 14.536 | 100.54 | 91.45 | 95.91 | -66716.917 kJ/mol | 2.95% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.068 | 9.288 | 14.916 | 100.97 | 92.37 | 95.46 | -641.301 eV | 1.90% | 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.