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) | 9.231 | 10.666 | 20.694 | 90.00 | 107.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.504 | 10.197 | 19.917 | 90.00 | 105.91 | 90.00 | -1281.203 eV | 1.96% | Download CIF |
| MACE-OFF | P21/c (14) | 9.039 | 10.558 | 19.979 | 90.00 | 106.05 | 90.00 | -147235.909 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21/c (14) | 9.217 | 10.638 | 20.639 | 90.00 | 107.04 | 90.00 | -1277.635 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.480 | 10.124 | 20.798 | 90.00 | 110.75 | 90.00 | -1280.872 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.093 | 10.582 | 20.045 | 90.00 | 108.25 | 90.00 | -147235.879 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.316 | 10.542 | 20.632 | 90.00 | 110.04 | 90.00 | -1277.505 eV | 0.67% | 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.