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) | 11.855 | 12.405 | 14.507 | 65.78 | 67.96 | 63.41 | - | - | Download CIF |
| MACE | P-1 (2) | 11.661 | 12.216 | 13.961 | 66.22 | 69.08 | 62.62 | -1109.113 eV | 1.37% | Download CIF |
| MACE-OFF | P-1 (2) | 11.633 | 11.640 | 14.126 | 68.84 | 67.83 | 64.26 | -105409.092 kJ/mol | 2.15% | Download CIF |
| UMA Best | P-1 (2) | 11.844 | 12.271 | 14.410 | 66.36 | 68.29 | 63.52 | -1106.175 eV | 0.40% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.626 | 12.145 | 14.006 | 65.61 | 69.14 | 63.30 | -1109.181 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.185 | 11.718 | 14.148 | 68.39 | 68.80 | 64.70 | -105409.267 kJ/mol | 2.71% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.754 | 11.934 | 14.418 | 68.26 | 67.27 | 64.19 | -1106.276 eV | 1.24% | 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.