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) | 9.048 | 10.849 | 16.837 | 83.98 | 80.53 | 84.53 | - | - | Download CIF |
| MACE | P-1 (2) | 8.880 | 10.659 | 16.731 | 84.99 | 79.73 | 84.67 | -1091.464 eV | 0.89% | Download CIF |
| MACE-OFF | P-1 (2) | 8.873 | 10.638 | 16.180 | 84.57 | 82.71 | 84.67 | -124183.768 kJ/mol | 1.56% | Download CIF |
| UMA Best | P-1 (2) | 9.053 | 10.849 | 16.843 | 84.01 | 80.65 | 84.52 | -1086.143 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.995 | 10.375 | 16.785 | 86.94 | 79.46 | 86.53 | -1090.964 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.569 | 10.511 | 17.399 | 82.64 | 81.96 | 82.79 | -124183.053 kJ/mol | 2.38% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.970 | 10.514 | 17.933 | 87.58 | 79.04 | 87.83 | -1085.500 eV | 2.52% | 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.