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) | 19.111 | 11.516 | 15.155 | 90.00 | 108.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 19.010 | 11.541 | 14.847 | 90.00 | 109.32 | 90.00 | -2218.985 eV | 0.51% | Download CIF |
| MACE-OFF | P21/c (14) | 19.082 | 11.427 | 14.843 | 90.00 | 109.45 | 90.00 | -265651.213 kJ/mol | 0.55% | Download CIF |
| UMA Best | P21/c (14) | 19.115 | 11.537 | 15.161 | 90.00 | 108.84 | 90.00 | -2209.660 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.938 | 11.604 | 14.784 | 90.00 | 110.70 | 90.00 | -2218.759 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.219 | 11.410 | 14.736 | 90.00 | 111.19 | 90.00 | -265651.458 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.039 | 11.579 | 15.116 | 90.00 | 107.72 | 90.00 | -2209.374 eV | 0.30% | 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.