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 | P212121 (19) | 4.782 | 22.018 | 23.408 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 4.779 | 22.026 | 23.459 | 90.00 | 90.00 | 90.00 | -1675.416 eV | 0.05% | Download CIF |
| MACE-OFF | P212121 (19) | 4.740 | 21.788 | 23.310 | 90.00 | 90.00 | 90.00 | -225183.555 kJ/mol | 0.39% | Download CIF |
| UMA | P212121 (19) | 4.821 | 22.087 | 23.438 | 90.00 | 90.00 | 90.00 | -1669.241 eV | 0.21% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.144 | 24.004 | 24.658 | 90.00 | 90.00 | 90.00 | -1675.533 eV | 4.62% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.327 | 23.004 | 23.260 | 90.00 | 90.00 | 90.00 | -225183.408 kJ/mol | 2.44% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.460 | 23.532 | 23.660 | 90.00 | 90.00 | 90.00 | -1668.795 eV | 2.45% | 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.