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) | 8.544 | 9.895 | 18.785 | 90.93 | 91.75 | 105.41 | - | - | Download CIF |
| MACE | P-1 (2) | 8.263 | 9.526 | 18.208 | 89.61 | 88.94 | 74.48 | -931.126 eV | 4.93% | Download CIF |
| MACE-OFF | P-1 (2) | 8.139 | 9.759 | 18.713 | 91.26 | 91.03 | 104.05 | -136368.530 kJ/mol | 1.31% | Download CIF |
| UMA Best | P-1 (2) | 8.392 | 9.903 | 18.851 | 90.90 | 91.86 | 105.17 | -925.857 eV | 0.40% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.319 | 9.596 | 18.512 | 85.00 | 83.31 | 69.85 | -931.209 eV | 5.81% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.275 | 9.706 | 18.646 | 85.19 | 84.74 | 69.16 | -136368.679 kJ/mol | 5.50% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.597 | 9.898 | 18.931 | 85.23 | 85.16 | 67.79 | -925.889 eV | 4.86% | 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.