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) | 3.837 | 6.757 | 12.348 | 85.70 | 84.62 | 88.32 | - | - | Download CIF |
| MACE | P-1 (2) | 4.063 | 6.591 | 12.359 | 85.06 | 81.31 | 89.39 | -226.106 eV | 1.87% | Download CIF |
| MACE-OFF | P-1 (2) | 3.790 | 6.751 | 12.209 | 85.47 | 84.49 | 87.82 | -29783.037 kJ/mol | 0.49% | Download CIF |
| UMA Best | P-1 (2) | 3.878 | 6.783 | 12.426 | 85.57 | 84.77 | 88.27 | -225.152 eV | 0.38% | Download CIF |
| GAFF+MACE | P1 (1) | 3.772 | 7.384 | 12.240 | 87.54 | 85.16 | 78.59 | -225.983 eV | 3.10% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 3.654 | 7.561 | 12.510 | 97.11 | 92.41 | 102.95 | -29782.883 kJ/mol | 6.13% | Download CIF |
| GAFF+UMA | P1 (1) | 3.873 | 7.474 | 12.653 | 96.44 | 92.65 | 99.53 | -224.961 eV | 5.11% | 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.