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) | 6.708 | 8.217 | 11.371 | 98.48 | 91.00 | 97.20 | - | - | Download CIF |
| MACE | P-1 (2) | 6.691 | 8.069 | 11.341 | 97.52 | 90.68 | 97.00 | -416.076 eV | 0.53% | Download CIF |
| MACE-OFF | P-1 (2) | 6.622 | 8.127 | 11.241 | 98.64 | 90.74 | 97.43 | -46836.956 kJ/mol | 0.65% | Download CIF |
| UMA Best | P-1 (2) | 6.715 | 8.230 | 11.396 | 98.52 | 91.00 | 97.21 | -414.232 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.678 | 7.994 | 11.423 | 82.53 | 88.20 | 80.94 | -416.080 eV | 3.84% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.660 | 8.134 | 11.224 | 80.53 | 88.60 | 77.15 | -46836.957 kJ/mol | 4.24% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.831 | 8.290 | 11.378 | 81.31 | 89.10 | 76.99 | -414.175 eV | 4.10% | 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.