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) | 7.094 | 9.869 | 11.249 | 87.33 | 73.47 | 75.17 | - | - | Download CIF |
| MACE | P-1 (2) | 6.755 | 9.876 | 11.319 | 86.59 | 74.83 | 75.62 | -500.508 eV | 1.15% | Download CIF |
| MACE-OFF | P-1 (2) | 7.038 | 9.842 | 10.771 | 87.07 | 73.32 | 75.91 | -54059.391 kJ/mol | 0.99% | Download CIF |
| UMA Best | P-1 (2) | 7.098 | 9.878 | 11.252 | 87.38 | 73.46 | 75.21 | -498.766 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.712 | 8.572 | 13.813 | 74.58 | 81.33 | 68.67 | -500.375 eV | 9.40% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.816 | 8.503 | 13.369 | 72.25 | 80.49 | 68.80 | -54059.076 kJ/mol | 8.74% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.930 | 8.654 | 13.563 | 73.54 | 81.48 | 67.59 | -498.535 eV | 8.58% | 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.