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 | P21/c (14) | 11.234 | 7.720 | 24.563 | 90.00 | 112.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.246 | 7.760 | 24.316 | 90.00 | 107.57 | 90.00 | -1294.022 eV | 0.72% | Download CIF |
| MACE-OFF | P21/c (14) | 11.014 | 7.564 | 24.174 | 90.00 | 112.49 | 90.00 | -172612.948 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21/c (14) | 11.238 | 7.723 | 24.568 | 90.00 | 112.40 | 90.00 | -1292.994 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.955 | 6.689 | 25.171 | 90.00 | 117.20 | 90.00 | -1293.982 eV | 5.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.404 | 7.249 | 24.873 | 90.00 | 114.69 | 90.00 | -172612.891 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.721 | 7.173 | 26.342 | 90.00 | 116.03 | 90.00 | -1292.692 eV | 3.45% | 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.