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) | 9.547 | 11.459 | 12.227 | 75.44 | 89.25 | 71.88 | - | - | Download CIF |
| MACE | P-1 (2) | 9.441 | 11.540 | 12.004 | 75.26 | 85.91 | 70.95 | -837.691 eV | 1.02% | Download CIF |
| MACE-OFF | P-1 (2) | 9.371 | 11.387 | 12.141 | 75.72 | 89.83 | 71.58 | -115689.382 kJ/mol | 0.64% | Download CIF |
| UMA Best | P-1 (2) | 9.507 | 11.515 | 12.211 | 75.38 | 88.63 | 72.00 | -833.288 eV | 0.25% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.374 | 11.555 | 12.057 | 75.39 | 85.59 | 70.90 | -837.699 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.154 | 11.402 | 12.457 | 75.79 | 89.29 | 70.69 | -115689.367 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.106 | 11.679 | 12.731 | 75.24 | 89.15 | 71.44 | -833.124 eV | 1.84% | 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.