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) | 7.595 | 9.473 | 16.260 | 76.56 | 87.39 | 73.89 | - | - | Download CIF |
| MACE | P-1 (2) | 7.547 | 9.179 | 15.964 | 77.65 | 88.10 | 73.85 | -720.138 eV | 1.10% | Download CIF |
| MACE-OFF | P-1 (2) | 7.394 | 9.229 | 16.054 | 76.50 | 86.81 | 73.11 | -83792.551 kJ/mol | 1.21% | Download CIF |
| UMA Best | P-1 (2) | 7.597 | 9.476 | 16.265 | 76.57 | 87.39 | 73.87 | -717.656 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.715 | 9.244 | 15.587 | 77.25 | 85.91 | 73.41 | -720.011 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.637 | 9.309 | 15.476 | 76.74 | 84.28 | 71.96 | -83792.565 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.766 | 9.619 | 15.667 | 76.24 | 84.43 | 73.29 | -717.572 eV | 1.60% | 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.