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) | 8.037 | 10.882 | 11.014 | 67.53 | 84.50 | 82.97 | - | - | Download CIF |
| MACE | P-1 (2) | 7.740 | 10.788 | 11.061 | 66.87 | 85.22 | 81.65 | -599.518 eV | 1.08% | Download CIF |
| MACE-OFF | P-1 (2) | 7.997 | 10.529 | 10.605 | 67.63 | 83.84 | 82.41 | -66520.567 kJ/mol | 1.37% | Download CIF |
| UMA Best | P-1 (2) | 8.015 | 10.849 | 10.985 | 67.44 | 84.46 | 82.90 | -597.110 eV | 0.16% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.675 | 10.795 | 11.246 | 66.03 | 84.44 | 80.66 | -599.520 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.023 | 10.594 | 10.715 | 66.63 | 82.67 | 81.60 | -66520.531 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.093 | 10.744 | 10.958 | 66.46 | 83.88 | 82.00 | -597.072 eV | 0.66% | 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.