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 | C2/c (15) | 55.077 | 4.680 | 19.259 | 90.00 | 109.10 | 90.00 | - | - | Download CIF |
| MACE Best | C2/c (15) | 55.225 | 4.695 | 19.034 | 90.00 | 109.37 | 90.00 | -3107.502 eV | 0.32% | Download CIF |
| MACE-OFF | C2/c (15) | 56.168 | 4.314 | 19.174 | 90.00 | 109.07 | 90.00 | -336844.527 kJ/mol | 1.71% | Download CIF |
| UMA | C2/c (15) | 55.574 | 4.612 | 19.161 | 90.00 | 109.29 | 90.00 | -3098.333 eV | 0.50% | Download CIF |
| GAFF+MACE | C2/c (15) | 49.911 | 5.320 | 17.613 | 90.00 | 103.71 | 90.00 | -3107.845 eV | 5.77% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 50.196 | 5.183 | 17.275 | 90.00 | 102.50 | 90.00 | -336844.447 kJ/mol | 5.59% | Download CIF |
| GAFF+UMA | C2/c (15) | 49.819 | 5.331 | 17.607 | 90.00 | 102.54 | 90.00 | -3097.740 eV | 5.94% | 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.