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) | 7.784 | 9.790 | 10.042 | 81.68 | 82.19 | 67.58 | - | - | Download CIF |
| MACE | P-1 (2) | 7.700 | 9.485 | 10.005 | 83.16 | 79.46 | 69.74 | -491.563 eV | 1.35% | Download CIF |
| MACE-OFF | P-1 (2) | 7.703 | 9.694 | 9.791 | 82.15 | 82.57 | 67.51 | -60108.654 kJ/mol | 0.84% | Download CIF |
| UMA Best | P-1 (2) | 7.819 | 9.850 | 10.091 | 81.69 | 82.04 | 67.62 | -489.285 eV | 0.28% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.686 | 9.279 | 10.129 | 83.40 | 78.38 | 71.24 | -491.588 eV | 2.07% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.787 | 9.680 | 9.751 | 92.30 | 113.35 | 96.39 | -60108.654 kJ/mol | 7.21% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.913 | 9.935 | 10.032 | 92.57 | 97.19 | 113.10 | -489.255 eV | 7.15% | 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.