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) | 9.610 | 12.582 | 12.941 | 64.57 | 86.00 | 86.98 | - | - | Download CIF |
| MACE | P-1 (2) | 9.395 | 12.296 | 12.908 | 64.83 | 87.01 | 87.41 | -908.807 eV | 0.95% | Download CIF |
| MACE-OFF | P-1 (2) | 9.343 | 12.107 | 12.859 | 63.69 | 85.12 | 88.51 | -108021.925 kJ/mol | 1.50% | Download CIF |
| UMA Best | P-1 (2) | 9.579 | 12.544 | 12.927 | 64.56 | 85.85 | 86.85 | -905.014 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.407 | 12.422 | 12.875 | 63.79 | 86.57 | 88.70 | -908.746 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.359 | 12.206 | 12.918 | 117.60 | 95.13 | 90.38 | -108021.870 kJ/mol | 7.03% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.490 | 12.457 | 12.994 | 64.14 | 84.89 | 88.19 | -904.912 eV | 0.70% | 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.