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) | 8.525 | 18.271 | 18.353 | 110.16 | 94.99 | 95.78 | - | - | Download CIF |
| MACE | P-1 (2) | 8.439 | 17.847 | 17.943 | 109.05 | 93.39 | 96.52 | -1777.864 eV | 1.25% | Download CIF |
| MACE-OFF | P-1 (2) | 8.382 | 17.837 | 18.039 | 109.43 | 95.13 | 95.49 | -199597.678 kJ/mol | 1.07% | Download CIF |
| UMA Best | P-1 (2) | 8.526 | 18.275 | 18.356 | 110.15 | 94.99 | 95.77 | -1767.729 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.538 | 17.860 | 17.931 | 109.03 | 96.47 | 93.61 | -1777.792 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.428 | 17.995 | 18.117 | 110.35 | 94.46 | 96.14 | -199597.504 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.585 | 18.267 | 18.530 | 110.57 | 94.61 | 95.82 | -1767.517 eV | 0.36% | 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.