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 | Pccn (56) | 4.165 | 6.654 | 21.293 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 4.394 | 5.612 | 22.019 | 90.00 | 90.00 | 90.00 | -385.482 eV | 4.10% | Download CIF |
| MACE-OFF Best | Pccn (56) | 4.184 | 6.607 | 21.347 | 90.00 | 90.00 | 90.00 | -57100.892 kJ/mol | 0.24% | Download CIF |
| UMA | Pccn (56) | 4.228 | 6.674 | 21.179 | 90.00 | 90.00 | 90.00 | -383.944 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.551 | 4.462 | 21.907 | 90.00 | 94.27 | 90.00 | -385.522 eV | 11.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.460 | 4.285 | 21.445 | 90.00 | 92.24 | 90.00 | -57100.888 kJ/mol | 15.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.597 | 4.312 | 21.087 | 90.00 | 92.39 | 90.00 | -383.942 eV | 15.98% | 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.