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) | 9.048 | 10.252 | 10.729 | 66.67 | 81.28 | 73.53 | - | - | Download CIF |
| MACE | P-1 (2) | 8.849 | 10.144 | 10.750 | 64.90 | 80.83 | 74.45 | -585.261 eV | 0.87% | Download CIF |
| MACE-OFF | P-1 (2) | 8.884 | 10.051 | 10.470 | 66.48 | 82.19 | 74.09 | -62423.126 kJ/mol | 1.19% | Download CIF |
| UMA Best | P-1 (2) | 9.013 | 10.187 | 10.683 | 66.66 | 81.25 | 73.58 | -582.569 eV | 0.25% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.563 | 9.918 | 10.138 | 103.10 | 99.57 | 91.25 | -585.461 eV | 9.06% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.536 | 10.059 | 10.205 | 109.05 | 100.47 | 90.11 | -62422.906 kJ/mol | 9.31% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.715 | 10.208 | 10.297 | 106.13 | 100.62 | 90.43 | -582.393 eV | 8.37% | 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.