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) | 5.869 | 9.861 | 10.681 | 85.25 | 77.75 | 88.20 | - | - | Download CIF |
| MACE | P-1 (2) | 5.724 | 9.683 | 10.777 | 83.30 | 74.91 | 88.15 | -404.025 eV | 1.31% | Download CIF |
| MACE-OFF | P-1 (2) | 5.599 | 9.704 | 10.392 | 86.24 | 81.36 | 86.17 | -49522.700 kJ/mol | 2.10% | Download CIF |
| UMA Best | P-1 (2) | 5.873 | 9.869 | 10.689 | 85.21 | 77.83 | 88.18 | -401.662 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.740 | 9.196 | 11.396 | 96.26 | 100.44 | 97.61 | -403.960 eV | 6.59% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.530 | 9.407 | 10.887 | 85.52 | 79.95 | 83.23 | -49522.664 kJ/mol | 2.74% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.898 | 9.317 | 11.308 | 85.07 | 76.63 | 84.26 | -401.549 eV | 2.47% | 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.