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) | 7.212 | 9.822 | 11.777 | 110.42 | 96.25 | 105.75 | - | - | Download CIF |
| MACE | P-1 (2) | 7.512 | 9.935 | 11.230 | 112.25 | 94.70 | 107.08 | -487.060 eV | 2.10% | Download CIF |
| MACE-OFF | P-1 (2) | 7.054 | 9.256 | 11.737 | 111.65 | 96.31 | 103.01 | -54717.519 kJ/mol | 1.75% | Download CIF |
| UMA Best | P-1 (2) | 7.235 | 9.832 | 11.707 | 110.76 | 95.99 | 105.86 | -485.256 eV | 0.23% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.430 | 9.720 | 11.382 | 112.19 | 93.97 | 107.35 | -486.908 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.618 | 9.306 | 10.248 | 73.40 | 89.02 | 81.77 | -54717.233 kJ/mol | 10.29% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.277 | 9.853 | 11.537 | 110.65 | 96.55 | 106.58 | -485.241 eV | 0.67% | 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.