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) | 5.786 | 16.834 | 25.424 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.503 | 16.954 | 25.048 | 90.00 | 90.00 | 90.00 | -1639.831 eV | 1.18% | Download CIF |
| MACE-OFF | P212121 (19) | 5.739 | 16.668 | 25.124 | 90.00 | 90.00 | 90.00 | -180886.805 kJ/mol | 0.50% | Download CIF |
| UMA | P212121 (19) | 5.670 | 16.792 | 25.320 | 90.00 | 90.00 | 90.00 | -1632.206 eV | 0.44% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.523 | 16.882 | 25.046 | 90.00 | 90.00 | 90.00 | -1639.632 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.621 | 16.527 | 25.143 | 90.00 | 90.00 | 90.00 | -180888.549 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 5.714 | 16.773 | 25.232 | 90.00 | 90.00 | 90.00 | -1632.152 eV | 0.39% | 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.