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) | 6.951 | 8.029 | 8.658 | 103.00 | 98.46 | 115.40 | - | - | Download CIF |
| MACE | P-1 (2) | 7.225 | 7.760 | 8.487 | 100.27 | 103.27 | 114.96 | -282.392 eV | 2.28% | Download CIF |
| MACE-OFF | P-1 (2) | 6.800 | 7.922 | 8.381 | 103.63 | 98.21 | 114.27 | -33097.026 kJ/mol | 1.30% | Download CIF |
| UMA Best | P-1 (2) | 6.961 | 7.987 | 8.626 | 102.77 | 98.72 | 115.39 | -281.760 eV | 0.22% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.722 | 7.817 | 8.046 | 105.71 | 118.48 | 94.79 | -282.358 eV | 7.48% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.192 | 7.979 | 8.120 | 70.77 | 88.83 | 63.97 | -33096.867 kJ/mol | 10.35% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.318 | 7.981 | 8.184 | 71.39 | 89.24 | 63.52 | -281.668 eV | 10.48% | 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.