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 | Cc (9) | 12.651 | 5.288 | 7.447 | 90.00 | 92.90 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 13.049 | 5.420 | 7.417 | 90.00 | 93.82 | 90.00 | -356.648 eV | 1.09% | Download CIF |
| MACE-OFF | Cc (9) | 11.832 | 5.557 | 7.507 | 90.00 | 97.59 | 90.00 | -56550.548 kJ/mol | 2.49% | Download CIF |
| UMA Best | Cc (9) | 12.757 | 5.352 | 7.536 | 90.00 | 92.84 | 90.00 | -354.207 eV | 0.55% | Download CIF |
| GAFF+MACE | Cc (9) | 11.534 | 6.087 | 7.638 | 90.00 | 94.46 | 90.00 | -356.310 eV | 4.56% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 11.397 | 5.904 | 7.347 | 90.00 | 97.00 | 90.00 | -56550.529 kJ/mol | 4.20% | Download CIF |
| GAFF+UMA | Cc (9) | 12.490 | 5.477 | 7.572 | 90.00 | 93.53 | 90.00 | -354.168 eV | 1.14% | 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.