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) | 3.999 | 9.925 | 17.454 | 106.27 | 91.67 | 92.39 | - | - | Download CIF |
| MACE | P-1 (2) | 3.958 | 10.154 | 17.438 | 106.11 | 92.14 | 94.08 | -476.982 eV | 0.79% | Download CIF |
| MACE-OFF | P-1 (2) | 4.011 | 9.805 | 16.505 | 74.88 | 88.89 | 85.59 | -44917.604 kJ/mol | 4.95% | Download CIF |
| UMA Best | P-1 (2) | 4.001 | 9.941 | 17.481 | 106.29 | 91.68 | 92.35 | -475.423 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.972 | 10.169 | 17.234 | 106.43 | 92.37 | 95.53 | -476.952 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.062 | 9.717 | 16.607 | 74.62 | 87.07 | 88.13 | -44917.562 kJ/mol | 5.17% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.040 | 9.888 | 17.180 | 73.63 | 86.11 | 87.38 | -475.407 eV | 4.50% | 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.