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) | 10.268 | 11.115 | 12.303 | 112.15 | 91.94 | 100.18 | - | - | Download CIF |
| MACE | P-1 (2) | 10.086 | 10.858 | 12.064 | 67.95 | 89.66 | 78.83 | -808.849 eV | 7.28% | Download CIF |
| MACE-OFF | P-1 (2) | 10.013 | 10.843 | 11.654 | 111.80 | 93.39 | 100.13 | -89498.874 kJ/mol | 1.87% | Download CIF |
| UMA Best | P-1 (2) | 10.189 | 10.952 | 11.995 | 110.98 | 92.29 | 100.72 | -805.863 eV | 0.98% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.191 | 10.380 | 12.346 | 68.29 | 87.44 | 80.45 | -808.856 eV | 7.59% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.226 | 10.275 | 11.717 | 91.27 | 111.06 | 98.53 | -89498.837 kJ/mol | 5.98% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.248 | 10.728 | 11.931 | 109.93 | 91.80 | 100.38 | -805.868 eV | 1.35% | 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.