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) | 8.252 | 8.511 | 11.230 | 92.51 | 110.20 | 113.72 | - | - | Download CIF |
| MACE | P-1 (2) | 8.147 | 8.542 | 11.272 | 93.85 | 110.43 | 112.84 | -460.833 eV | 0.56% | Download CIF |
| MACE-OFF | P-1 (2) | 8.199 | 8.295 | 11.008 | 91.69 | 111.64 | 112.52 | -48761.667 kJ/mol | 1.18% | Download CIF |
| UMA Best | P-1 (2) | 8.258 | 8.516 | 11.234 | 92.51 | 110.18 | 113.72 | -459.639 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.679 | 8.689 | 11.957 | 110.02 | 95.25 | 109.75 | -460.471 eV | 5.96% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.923 | 8.421 | 11.354 | 91.60 | 109.18 | 113.92 | -48761.563 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.921 | 8.654 | 11.653 | 96.74 | 108.64 | 110.68 | -459.515 eV | 2.39% | 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.