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) | 7.494 | 11.764 | 9.778 | 90.00 | 102.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.423 | 11.540 | 9.778 | 90.00 | 103.03 | 90.00 | -528.954 eV | 0.50% | Download CIF |
| MACE-OFF | P21/c (14) | 7.239 | 11.607 | 9.406 | 90.00 | 99.89 | 90.00 | -72395.291 kJ/mol | 1.69% | Download CIF |
| UMA Best | P21/c (14) | 7.500 | 11.799 | 9.796 | 90.00 | 102.60 | 90.00 | -527.012 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.192 | 11.414 | 10.171 | 90.00 | 104.20 | 90.00 | -528.994 eV | 1.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.232 | 11.510 | 9.577 | 90.00 | 99.17 | 90.00 | -72395.265 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.426 | 11.813 | 9.875 | 90.00 | 101.69 | 90.00 | -526.997 eV | 0.49% | 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.