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) | 6.440 | 9.202 | 10.863 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 10.823 | 6.888 | 8.570 | 90.00 | 90.00 | 90.00 | -432.098 eV | 19.05% | Download CIF |
| MACE-OFF | Pnma (62) | 10.727 | 4.943 | 8.485 | 90.00 | 90.00 | 90.00 | -54989.162 kJ/mol | 22.46% | Download CIF |
| UMA Best | Pnma (62) | 10.867 | 6.447 | 9.198 | 90.00 | 90.00 | 90.00 | -430.411 eV | 19.00% | Download CIF |
| GAFF+MACE | Pnma (62) | 10.885 | 7.014 | 8.534 | 90.00 | 90.00 | 90.00 | -432.102 eV | 19.04% | Download CIF |
| GAFF+MACE-OFF | Pnma (62) | 10.676 | 6.211 | 9.016 | 90.00 | 90.00 | 90.00 | -55481.847 kJ/mol | 19.21% | Download CIF |
| GAFF+UMA | Pnma (62) | 10.897 | 6.566 | 9.056 | 90.00 | 90.00 | 90.00 | -430.345 eV | 19.08% | 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.