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) | 7.670 | 14.837 | 20.519 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.532 | 14.771 | 19.118 | 90.00 | 90.00 | 90.00 | -1553.131 eV | 1.51% | Download CIF |
| MACE-OFF | P212121 (19) | 7.676 | 14.721 | 19.276 | 90.00 | 90.00 | 90.00 | -166689.823 kJ/mol | 1.15% | Download CIF |
| UMA Best | P212121 (19) | 7.645 | 14.790 | 20.451 | 90.00 | 90.00 | 90.00 | -1545.119 eV | 0.16% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.538 | 14.907 | 18.883 | 90.00 | 90.00 | 90.00 | -1553.133 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.693 | 14.904 | 18.910 | 90.00 | 90.00 | 90.00 | -166689.821 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.665 | 15.446 | 19.261 | 90.00 | 90.00 | 90.00 | -1544.740 eV | 1.72% | 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.