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 | Pna21 (33) | 10.034 | 29.333 | 4.591 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 9.611 | 28.926 | 4.705 | 90.00 | 90.00 | 90.00 | -885.531 eV | 1.35% | Download CIF |
| MACE-OFF | Pna21 (33) | 9.972 | 29.188 | 4.554 | 90.00 | 90.00 | 90.00 | -122143.683 kJ/mol | 0.32% | Download CIF |
| UMA Best | Pna21 (33) | 10.063 | 29.492 | 4.611 | 90.00 | 90.00 | 90.00 | -884.464 eV | 0.21% | Download CIF |
| GAFF+MACE | Pna21 (33) | 9.760 | 28.751 | 4.705 | 90.00 | 90.00 | 90.00 | -885.420 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 10.061 | 29.140 | 4.479 | 90.00 | 90.00 | 90.00 | -122143.616 kJ/mol | 0.56% | Download CIF |
| GAFF+UMA | Pna21 (33) | 10.269 | 29.795 | 4.600 | 90.00 | 90.00 | 90.00 | -884.421 eV | 0.68% | 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.