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) | 7.031 | 10.115 | 13.041 | 89.46 | 84.29 | 87.20 | - | - | Download CIF |
| MACE | P-1 (2) | 7.064 | 9.934 | 12.838 | 89.57 | 84.48 | 85.47 | -623.001 eV | 0.82% | Download CIF |
| MACE-OFF | P-1 (2) | 6.858 | 10.009 | 13.024 | 89.24 | 82.40 | 86.15 | -73358.857 kJ/mol | 0.90% | Download CIF |
| UMA Best | P-1 (2) | 7.035 | 10.120 | 13.053 | 89.46 | 84.29 | 87.20 | -621.236 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.965 | 9.983 | 12.886 | 89.51 | 85.39 | 82.74 | -623.010 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.755 | 10.082 | 13.052 | 89.07 | 82.93 | 84.74 | -73358.858 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.969 | 10.166 | 13.233 | 89.05 | 84.88 | 84.82 | -621.197 eV | 0.79% | 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.