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) | 10.125 | 11.133 | 15.901 | 102.75 | 101.10 | 101.52 | - | - | Download CIF |
| MACE | P-1 (2) | 9.779 | 11.044 | 15.319 | 101.35 | 95.94 | 103.81 | -1142.791 eV | 2.13% | Download CIF |
| MACE-OFF | P-1 (2) | 9.921 | 11.067 | 15.608 | 102.79 | 101.09 | 101.97 | -145550.851 kJ/mol | 0.79% | Download CIF |
| UMA Best | P-1 (2) | 10.163 | 11.166 | 15.932 | 102.74 | 101.05 | 101.56 | -1137.599 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.673 | 11.033 | 15.285 | 101.16 | 93.73 | 102.17 | -1142.795 eV | 2.43% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.647 | 11.039 | 15.554 | 101.26 | 96.03 | 98.29 | -145550.677 kJ/mol | 2.20% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.981 | 11.170 | 15.841 | 101.64 | 96.46 | 98.11 | -1137.390 eV | 1.20% | 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.