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) | 9.807 | 24.018 | 15.892 | 90.00 | 107.87 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 9.408 | 22.924 | 16.048 | 90.00 | 106.78 | 90.00 | -2367.303 eV | 1.70% | Download CIF |
| MACE-OFF | C2/c (15) | 9.493 | 23.449 | 15.737 | 90.00 | 107.55 | 90.00 | -258011.121 kJ/mol | 1.12% | Download CIF |
| UMA Best | C2/c (15) | 9.727 | 23.738 | 15.930 | 90.00 | 107.66 | 90.00 | -2349.216 eV | 0.39% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.782 | 11.748 | 16.667 | 79.57 | 73.62 | 70.90 | -1181.231 eV | 15.28% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.869 | 11.959 | 17.633 | 96.30 | 103.18 | 113.30 | -129004.186 kJ/mol | 13.48% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.886 | 11.808 | 18.279 | 91.44 | 102.55 | 111.44 | -1172.357 eV | 13.72% | 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.