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) | 8.018 | 11.960 | 13.566 | 77.82 | 81.89 | 82.69 | - | - | Download CIF |
| MACE | P-1 (2) | 7.853 | 11.383 | 13.638 | 77.30 | 88.56 | 86.40 | -787.269 eV | 2.25% | Download CIF |
| MACE-OFF | P-1 (2) | 8.082 | 11.459 | 12.919 | 81.27 | 83.55 | 80.92 | -82264.946 kJ/mol | 2.26% | Download CIF |
| UMA | P-1 (2) | 8.278 | 11.790 | 13.443 | 80.04 | 85.69 | 81.22 | -784.473 eV | 1.62% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.761 | 11.689 | 13.671 | 76.87 | 85.51 | 84.99 | -787.005 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.875 | 11.769 | 13.324 | 78.07 | 83.74 | 83.11 | -82264.991 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 8.145 | 11.929 | 13.628 | 77.16 | 84.17 | 82.89 | -784.516 eV | 0.67% | 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.