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) | 14.056 | 8.100 | 12.515 | 90.00 | 96.50 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 14.056 | 8.100 | 12.515 | 90.00 | 96.50 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 13.894 | 7.819 | 12.118 | 90.00 | 97.18 | 90.00 | -86118.430 kJ/mol | 1.36% | Download CIF |
| UMA | P21/c (14) | 14.061 | 8.101 | 12.519 | 90.00 | 96.51 | 90.00 | -972.958 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.056 | 8.100 | 12.515 | 90.00 | 96.50 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.246 | 7.857 | 11.846 | 90.00 | 97.64 | 90.00 | -86118.403 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.407 | 7.991 | 12.025 | 90.00 | 97.09 | 90.00 | -972.925 eV | 1.35% | 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.