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) | 14.447 | 5.910 | 27.802 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 14.389 | 5.926 | 27.249 | 90.00 | 90.00 | 90.00 | -1532.731 eV | 0.44% | Download CIF |
| MACE-OFF | Pbcn (60) | 12.378 | 5.766 | 27.110 | 90.00 | 90.00 | 90.00 | -172694.180 kJ/mol | 3.21% | Download CIF |
| UMA Best | Pbcn (60) | 14.478 | 5.879 | 27.676 | 90.00 | 90.00 | 90.00 | -1526.654 eV | 0.20% | Download CIF |
| GAFF+MACE | Pbcn (60) | 14.269 | 5.973 | 27.045 | 90.00 | 90.00 | 90.00 | -1532.795 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 13.668 | 5.807 | 27.575 | 90.00 | 90.00 | 90.00 | -174137.984 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | Pbcn (60) | 14.497 | 5.879 | 27.668 | 90.00 | 90.00 | 90.00 | -1526.632 eV | 0.23% | 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.