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 | Pbcn (60) | 18.786 | 11.569 | 27.370 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 18.591 | 11.497 | 26.902 | 90.00 | 90.00 | 90.00 | -4115.474 eV | 0.56% | Download CIF |
| MACE-OFF | Pbcn (60) | 18.675 | 11.498 | 27.336 | 90.00 | 90.00 | 90.00 | -458333.469 kJ/mol | 0.22% | Download CIF |
| UMA Best | Pbcn (60) | 18.930 | 11.583 | 27.422 | 90.00 | 90.00 | 90.00 | -4097.961 eV | 0.18% | Download CIF |
| GAFF+MACE | Pbcn (60) | 18.767 | 11.581 | 26.643 | 90.00 | 90.00 | 90.00 | -4115.513 eV | 0.48% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 18.632 | 11.437 | 26.955 | 90.00 | 90.00 | 90.00 | -458333.224 kJ/mol | 0.58% | Download CIF |
| GAFF+UMA | Pbcn (60) | 19.057 | 11.624 | 27.145 | 90.00 | 90.00 | 90.00 | -4097.772 eV | 0.46% | 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.