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) | 7.379 | 8.176 | 12.148 | 91.67 | 97.47 | 97.94 | - | - | Download CIF |
| MACE | P-1 (2) | 7.254 | 8.112 | 11.791 | 89.93 | 84.44 | 81.99 | -478.192 eV | 3.75% | Download CIF |
| MACE-OFF | P-1 (2) | 7.096 | 8.137 | 11.884 | 93.84 | 98.15 | 99.47 | -52844.128 kJ/mol | 1.49% | Download CIF |
| UMA Best | P-1 (2) | 7.386 | 8.182 | 12.163 | 91.71 | 97.48 | 97.98 | -476.986 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.073 | 8.152 | 11.911 | 89.66 | 84.67 | 84.11 | -478.175 eV | 3.72% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.921 | 8.161 | 11.942 | 92.99 | 98.89 | 97.40 | -52844.112 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.079 | 8.308 | 12.141 | 91.65 | 98.86 | 96.12 | -476.967 eV | 1.26% | 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.