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) | 7.341 | 11.217 | 14.471 | 102.93 | 91.52 | 98.75 | - | - | Download CIF |
| MACE | P-1 (2) | 7.059 | 11.281 | 14.374 | 76.83 | 89.99 | 82.14 | -767.475 eV | 4.94% | Download CIF |
| MACE-OFF | P-1 (2) | 7.275 | 11.183 | 14.347 | 103.05 | 91.45 | 99.05 | -101475.354 kJ/mol | 0.39% | Download CIF |
| UMA Best | P-1 (2) | 7.356 | 11.244 | 14.531 | 102.91 | 91.55 | 98.71 | -764.436 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.005 | 11.336 | 14.352 | 77.35 | 88.20 | 82.51 | -767.477 eV | 5.26% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.084 | 11.577 | 14.064 | 103.22 | 91.56 | 95.90 | -101475.293 kJ/mol | 1.88% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.172 | 11.755 | 14.374 | 104.18 | 92.34 | 95.17 | -764.269 eV | 1.82% | 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.