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 | P-1 (2) | 8.946 | 17.784 | 17.879 | 119.77 | 97.97 | 94.02 | - | - | Download CIF |
| MACE | P-1 (2) | 8.676 | 16.817 | 17.187 | 60.73 | 83.93 | 80.82 | -1660.619 eV | 10.04% | Download CIF |
| MACE-OFF | P-1 (2) | 8.582 | 17.158 | 17.348 | 60.55 | 78.04 | 85.54 | -169016.365 kJ/mol | 9.87% | Download CIF |
| UMA Best | P-1 (2) | 8.826 | 17.670 | 17.769 | 119.73 | 97.86 | 94.17 | -1653.304 eV | 0.46% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.733 | 16.628 | 17.297 | 62.20 | 89.45 | 81.02 | -1660.489 eV | 9.35% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.579 | 17.148 | 17.304 | 61.05 | 79.84 | 88.12 | -169016.395 kJ/mol | 9.48% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.805 | 17.577 | 17.727 | 61.09 | 79.96 | 88.75 | -1653.023 eV | 8.19% | 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.