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) | 7.921 | 14.169 | 14.875 | 110.09 | 103.58 | 90.92 | - | - | Download CIF |
| MACE | P-1 (2) | 7.869 | 14.291 | 14.808 | 110.90 | 103.06 | 91.06 | -1056.000 eV | 0.46% | Download CIF |
| MACE-OFF | P-1 (2) | 7.857 | 13.985 | 14.422 | 109.03 | 104.11 | 90.95 | -106088.791 kJ/mol | 1.01% | Download CIF |
| UMA Best | P-1 (2) | 7.917 | 14.167 | 14.836 | 109.86 | 103.62 | 90.88 | -1052.955 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.876 | 14.327 | 15.017 | 67.87 | 75.32 | 89.60 | -1055.956 eV | 7.09% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.886 | 14.074 | 14.488 | 69.08 | 74.57 | 89.55 | -106088.781 kJ/mol | 7.23% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.937 | 14.319 | 14.913 | 68.39 | 74.78 | 89.66 | -1052.931 eV | 6.90% | 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.