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) | 9.769 | 12.114 | 14.930 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.439 | 11.670 | 14.811 | 90.00 | 90.00 | 90.00 | -1133.423 eV | 1.31% | Download CIF |
| MACE-OFF | P212121 (19) | 9.524 | 12.079 | 14.765 | 90.00 | 90.00 | 90.00 | -114149.863 kJ/mol | 0.65% | Download CIF |
| UMA Best | P212121 (19) | 9.693 | 12.147 | 14.902 | 90.00 | 90.00 | 90.00 | -1128.744 eV | 0.21% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.632 | 11.586 | 14.591 | 90.00 | 90.00 | 90.00 | -1133.056 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.655 | 11.706 | 14.244 | 90.00 | 90.00 | 90.00 | -114150.029 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.765 | 11.760 | 14.473 | 90.00 | 90.00 | 90.00 | -1128.726 eV | 1.00% | 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.