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 (4) | 13.586 | 7.302 | 14.346 | 90.00 | 114.71 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 13.049 | 7.036 | 13.969 | 90.00 | 111.49 | 90.00 | -876.423 eV | 2.00% | Download CIF |
| MACE-OFF | P21 (4) | 13.178 | 7.113 | 14.069 | 90.00 | 113.41 | 90.00 | -105018.134 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21 (4) | 13.572 | 7.299 | 14.343 | 90.00 | 114.61 | 90.00 | -873.226 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 13.053 | 7.059 | 13.962 | 90.00 | 111.30 | 90.00 | -876.403 eV | 1.97% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 13.178 | 7.068 | 14.155 | 90.00 | 113.49 | 90.00 | -105018.126 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21 (4) | 13.747 | 7.279 | 14.441 | 90.00 | 114.48 | 90.00 | -873.041 eV | 0.38% | 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.