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 | P21/c (14) | 12.716 | 8.072 | 14.116 | 90.00 | 110.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.607 | 7.864 | 13.985 | 90.00 | 110.82 | 90.00 | -931.211 eV | 0.73% | Download CIF |
| MACE-OFF | P21/c (14) | 12.304 | 8.082 | 14.130 | 90.00 | 107.69 | 90.00 | -132180.449 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21/c (14) | 12.794 | 8.106 | 14.264 | 90.00 | 110.89 | 90.00 | -926.574 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.570 | 7.821 | 13.936 | 90.00 | 109.72 | 90.00 | -931.214 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.302 | 8.091 | 14.001 | 90.00 | 106.60 | 90.00 | -132180.428 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.700 | 8.106 | 14.241 | 90.00 | 109.30 | 90.00 | -926.530 eV | 0.38% | 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.