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) | 3.912 | 6.597 | 15.628 | 81.17 | 88.41 | 88.12 | - | - | Download CIF |
| MACE | P-1 (2) | 3.730 | 6.690 | 15.162 | 97.29 | 94.48 | 95.95 | -266.391 eV | 4.29% | Download CIF |
| MACE-OFF | P-1 (2) | 3.729 | 7.029 | 14.709 | 79.50 | 89.21 | 78.54 | -36199.066 kJ/mol | 3.97% | Download CIF |
| UMA Best | P-1 (2) | 3.913 | 6.603 | 15.649 | 81.27 | 88.30 | 88.28 | -264.911 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.709 | 6.776 | 15.037 | 97.48 | 92.51 | 97.57 | -266.401 eV | 4.71% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 3.800 | 6.341 | 15.827 | 89.94 | 84.88 | 86.93 | -36198.862 kJ/mol | 2.59% | Download CIF |
| GAFF+UMA | P-1 (2) | 3.860 | 6.399 | 15.882 | 90.71 | 96.15 | 92.80 | -264.827 eV | 3.03% | 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.