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 | P-1 (2) | 4.629 | 10.656 | 13.359 | 99.14 | 93.43 | 100.56 | - | - | Download CIF |
| MACE | P-1 (2) | 4.465 | 10.917 | 13.030 | 100.45 | 94.48 | 99.79 | -424.626 eV | 1.70% | Download CIF |
| MACE-OFF | P-1 (2) | 4.699 | 10.429 | 12.659 | 97.39 | 97.52 | 100.67 | -55827.167 kJ/mol | 2.03% | Download CIF |
| UMA Best | P-1 (2) | 4.634 | 10.663 | 13.385 | 99.11 | 93.62 | 100.50 | -423.517 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.390 | 10.981 | 13.230 | 102.67 | 93.95 | 99.72 | -424.627 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.652 | 10.513 | 12.750 | 100.32 | 97.79 | 100.62 | -55827.181 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.468 | 10.762 | 13.568 | 101.93 | 95.64 | 100.03 | -423.495 eV | 1.52% | 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.