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) | 5.227 | 11.213 | 13.608 | 71.22 | 84.47 | 81.20 | - | - | Download CIF |
| MACE | P-1 (2) | 5.226 | 11.227 | 13.469 | 72.35 | 83.49 | 81.88 | -502.498 eV | 0.46% | Download CIF |
| MACE-OFF | P-1 (2) | 5.208 | 11.102 | 13.327 | 70.79 | 83.97 | 80.28 | -64199.224 kJ/mol | 0.74% | Download CIF |
| UMA Best | P-1 (2) | 5.211 | 11.185 | 13.553 | 71.32 | 84.41 | 81.32 | -498.989 eV | 0.19% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.946 | 13.641 | 13.864 | 80.73 | 85.84 | 88.93 | -502.505 eV | 9.73% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.208 | 11.103 | 13.256 | 71.50 | 85.72 | 83.13 | -64199.139 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.297 | 12.066 | 13.335 | 67.32 | 84.02 | 79.87 | -498.763 eV | 2.35% | 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.