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) | 9.502 | 11.906 | 13.676 | 105.71 | 108.29 | 101.13 | - | - | Download CIF |
| MACE | P-1 (2) | 9.250 | 11.935 | 13.706 | 105.79 | 109.08 | 98.53 | -899.392 eV | 0.84% | Download CIF |
| MACE-OFF | P-1 (2) | 9.367 | 11.614 | 13.452 | 105.45 | 108.02 | 101.29 | -103701.518 kJ/mol | 0.98% | Download CIF |
| UMA Best | P-1 (2) | 9.506 | 11.909 | 13.683 | 105.71 | 108.30 | 101.11 | -897.602 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.007 | 12.018 | 13.774 | 69.82 | 71.73 | 81.35 | -899.319 eV | 9.68% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.039 | 11.807 | 13.563 | 69.18 | 70.77 | 79.77 | -103701.328 kJ/mol | 9.92% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.105 | 12.252 | 14.146 | 65.69 | 73.17 | 83.38 | -896.458 eV | 10.35% | 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.