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) | 10.465 | 12.312 | 12.368 | 106.69 | 100.90 | 109.32 | - | - | Download CIF |
| MACE | P-1 (2) | 10.404 | 12.196 | 12.213 | 105.63 | 109.47 | 100.98 | -904.646 eV | 2.13% | Download CIF |
| MACE-OFF | P-1 (2) | 10.299 | 11.934 | 11.946 | 105.79 | 101.40 | 108.54 | -92768.670 kJ/mol | 1.55% | Download CIF |
| UMA Best | P-1 (2) | 10.468 | 12.316 | 12.369 | 106.69 | 100.89 | 109.31 | -900.683 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.112 | 12.198 | 12.782 | 106.56 | 109.47 | 105.14 | -904.673 eV | 2.47% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.838 | 11.726 | 12.387 | 107.15 | 101.71 | 105.72 | -92768.664 kJ/mol | 2.27% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.944 | 11.920 | 12.696 | 106.14 | 102.89 | 105.84 | -900.566 eV | 2.36% | 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.