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) | 7.931 | 8.534 | 11.848 | 83.14 | 86.04 | 70.51 | - | - | Download CIF |
| MACE | P-1 (2) | 7.632 | 8.472 | 11.354 | 83.56 | 88.09 | 70.68 | -466.314 eV | 1.69% | Download CIF |
| MACE-OFF | P-1 (2) | 7.775 | 8.359 | 11.458 | 81.28 | 85.70 | 69.41 | -51052.697 kJ/mol | 1.52% | Download CIF |
| UMA Best | P-1 (2) | 7.937 | 8.538 | 11.851 | 83.19 | 86.04 | 70.53 | -464.296 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.814 | 8.946 | 10.831 | 83.29 | 77.52 | 73.21 | -466.283 eV | 3.53% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.748 | 8.434 | 11.480 | 82.08 | 80.49 | 72.10 | -51052.616 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.880 | 8.463 | 11.671 | 84.22 | 79.81 | 73.25 | -464.296 eV | 1.43% | 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.