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) | 9.352 | 10.027 | 10.842 | 113.43 | 96.91 | 97.59 | - | - | Download CIF |
| MACE | P-1 (2) | 9.139 | 9.818 | 10.835 | 115.66 | 98.51 | 95.65 | -602.431 eV | 1.27% | Download CIF |
| MACE-OFF | P-1 (2) | 9.453 | 9.616 | 10.566 | 115.29 | 96.68 | 98.38 | -71490.866 kJ/mol | 1.55% | Download CIF |
| UMA Best | P-1 (2) | 9.347 | 10.011 | 10.807 | 114.30 | 96.92 | 97.04 | -601.029 eV | 0.22% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.999 | 10.150 | 10.760 | 117.37 | 100.64 | 92.24 | -602.392 eV | 2.17% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.061 | 10.135 | 10.600 | 117.62 | 97.27 | 92.77 | -71490.751 kJ/mol | 1.94% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.135 | 10.265 | 10.776 | 116.74 | 97.37 | 92.99 | -600.988 eV | 1.66% | 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.