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) | 13.585 | 9.732 | 23.345 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 13.423 | 9.604 | 23.206 | 90.00 | 90.00 | 90.00 | -2056.172 eV | 0.52% | Download CIF |
| MACE-OFF | Pna21 (33) | 13.516 | 9.614 | 22.759 | 90.00 | 90.00 | 90.00 | -227976.576 kJ/mol | 0.71% | Download CIF |
| UMA Best | Pna21 (33) | 13.585 | 9.734 | 23.348 | 90.00 | 90.00 | 90.00 | -2048.703 eV | 0.01% | Download CIF |
| GAFF+MACE | Pna21 (33) | 13.712 | 9.751 | 22.139 | 90.00 | 90.00 | 90.00 | -2056.201 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 13.573 | 9.738 | 22.415 | 90.00 | 90.00 | 90.00 | -227976.530 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | Pna21 (33) | 13.579 | 9.949 | 22.797 | 90.00 | 90.00 | 90.00 | -2048.548 eV | 0.77% | 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.