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) | 8.759 | 12.834 | 30.603 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.501 | 12.571 | 29.246 | 90.00 | 90.00 | 90.00 | -2123.809 eV | 1.57% | Download CIF |
| MACE-OFF | P212121 (19) | 8.576 | 12.535 | 30.021 | 90.00 | 90.00 | 90.00 | -301426.857 kJ/mol | 1.05% | Download CIF |
| UMA Best | P212121 (19) | 8.765 | 12.652 | 30.489 | 90.00 | 90.00 | 90.00 | -2116.399 eV | 0.31% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.346 | 12.758 | 29.270 | 90.00 | 90.00 | 90.00 | -2123.815 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.187 | 12.879 | 30.207 | 90.00 | 90.00 | 90.00 | -301426.650 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.415 | 12.888 | 30.422 | 90.00 | 90.00 | 90.00 | -2116.198 eV | 0.82% | 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.