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) | 6.316 | 8.258 | 31.901 | 90.00 | 90.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.316 | 8.264 | 31.234 | 90.00 | 92.61 | 90.00 | -1112.541 eV | 0.59% | Download CIF |
| MACE-OFF | P21/c (14) | 6.364 | 7.909 | 31.107 | 90.00 | 91.61 | 90.00 | -124167.695 kJ/mol | 1.38% | Download CIF |
| UMA Best | P21/c (14) | 6.320 | 8.260 | 31.921 | 90.00 | 90.12 | 90.00 | -1109.152 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.068 | 8.819 | 30.386 | 90.00 | 93.53 | 90.00 | -1112.641 eV | 2.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.336 | 8.067 | 30.582 | 90.00 | 92.79 | 90.00 | -124167.716 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.157 | 9.286 | 29.561 | 90.00 | 93.43 | 90.00 | -1108.719 eV | 4.02% | 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.