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) | 7.480 | 13.307 | 29.259 | 85.28 | 86.26 | 80.64 | - | - | Download CIF |
| MACE | P-1 (2) | 7.034 | 13.230 | 29.342 | 84.60 | 88.73 | 81.84 | -1851.992 eV | 1.54% | Download CIF |
| MACE-OFF | P-1 (2) | 7.307 | 13.114 | 28.375 | 85.25 | 85.76 | 79.29 | -212123.933 kJ/mol | 1.30% | Download CIF |
| UMA Best | P-1 (2) | 7.442 | 13.304 | 29.107 | 85.18 | 86.05 | 80.24 | -1842.177 eV | 0.24% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.114 | 13.220 | 29.219 | 82.50 | 85.18 | 81.69 | -1852.072 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.407 | 13.067 | 28.366 | 94.73 | 96.76 | 100.68 | -212123.988 kJ/mol | 4.67% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.466 | 13.257 | 28.943 | 82.76 | 82.67 | 79.73 | -1842.182 eV | 0.92% | 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.