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) | 5.701 | 8.432 | 9.181 | 103.48 | 90.27 | 97.27 | - | - | Download CIF |
| MACE | P-1 (2) | 5.686 | 8.437 | 8.886 | 103.70 | 91.17 | 92.99 | -283.054 eV | 1.09% | Download CIF |
| MACE-OFF | P-1 (2) | 5.640 | 8.358 | 9.096 | 103.66 | 90.14 | 97.10 | -34239.709 kJ/mol | 0.53% | Download CIF |
| UMA Best | P-1 (2) | 5.705 | 8.439 | 9.192 | 103.49 | 90.25 | 97.30 | -281.629 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.752 | 8.367 | 8.714 | 101.05 | 91.09 | 90.78 | -283.074 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.718 | 8.464 | 8.538 | 81.01 | 88.92 | 86.60 | -34239.731 kJ/mol | 4.47% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.829 | 8.518 | 9.153 | 102.02 | 90.70 | 93.72 | -281.637 eV | 1.10% | 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.