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) | 7.736 | 9.458 | 11.013 | 102.93 | 101.80 | 100.79 | - | - | Download CIF |
| MACE | P-1 (2) | 7.154 | 9.383 | 10.882 | 100.56 | 97.85 | 103.63 | -499.502 eV | 2.43% | Download CIF |
| MACE-OFF | P-1 (2) | 7.462 | 8.926 | 10.776 | 102.51 | 101.55 | 100.75 | -43985.035 kJ/mol | 1.95% | Download CIF |
| UMA Best | P-1 (2) | 7.657 | 9.313 | 10.895 | 102.87 | 101.61 | 100.66 | -497.966 eV | 0.64% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.436 | 8.993 | 10.874 | 102.47 | 101.30 | 100.46 | -499.296 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.526 | 8.948 | 10.775 | 102.83 | 102.06 | 100.67 | -43984.997 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.759 | 9.090 | 10.892 | 102.65 | 101.67 | 101.03 | -497.967 eV | 0.94% | 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.