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 | I41/a (88) | 24.364 | 24.364 | 14.473 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | I41/a (88) | 23.813 | 23.813 | 14.390 | 90.00 | 90.00 | 90.00 | -5702.752 eV | 0.85% | Download CIF |
| MACE-OFF | I41/a (88) | 24.177 | 24.177 | 14.322 | 90.00 | 90.00 | 90.00 | -665331.791 kJ/mol | 0.43% | Download CIF |
| UMA Best | I41/a (88) | 24.380 | 24.380 | 14.479 | 90.00 | 90.00 | 90.00 | -5667.611 eV | 0.03% | Download CIF |
| GAFF+MACE | I41/a (88) | 23.569 | 23.569 | 14.109 | 90.00 | 90.00 | 90.00 | -5703.370 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | I41/a (88) | 23.879 | 23.879 | 14.068 | 90.00 | 90.00 | 90.00 | -665331.589 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | I41/a (88) | 24.379 | 24.379 | 14.085 | 90.00 | 90.00 | 90.00 | -5667.303 eV | 0.47% | 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.