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) | 6.843 | 9.974 | 13.275 | 79.01 | 75.58 | 72.55 | - | - | Download CIF |
| MACE | P-1 (2) | 6.878 | 9.657 | 13.455 | 93.47 | 104.65 | 107.42 | -570.772 eV | 8.10% | Download CIF |
| MACE-OFF | P-1 (2) | 6.738 | 9.989 | 12.980 | 91.90 | 104.23 | 106.05 | -82051.711 kJ/mol | 7.60% | Download CIF |
| UMA Best | P-1 (2) | 6.892 | 10.003 | 13.381 | 78.49 | 75.41 | 72.43 | -569.944 eV | 0.37% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.977 | 9.593 | 13.424 | 92.46 | 104.35 | 108.77 | -570.770 eV | 8.41% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.984 | 9.719 | 12.962 | 93.74 | 98.78 | 108.79 | -82051.525 kJ/mol | 8.03% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.092 | 9.890 | 13.227 | 95.49 | 98.85 | 109.90 | -569.794 eV | 7.95% | 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.