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) | 6.927 | 9.783 | 12.619 | 88.48 | 89.77 | 75.68 | - | - | Download CIF |
| MACE | P-1 (2) | 6.704 | 9.803 | 12.691 | 92.23 | 90.23 | 104.16 | -544.342 eV | 3.69% | Download CIF |
| MACE-OFF | P-1 (2) | 6.811 | 9.517 | 12.667 | 89.00 | 89.05 | 75.62 | -63461.979 kJ/mol | 0.92% | Download CIF |
| UMA Best | P-1 (2) | 6.931 | 9.790 | 12.632 | 88.49 | 89.76 | 75.69 | -542.081 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.354 | 9.715 | 12.860 | 90.00 | 98.45 | 103.11 | -544.456 eV | 5.30% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.736 | 9.392 | 12.603 | 90.28 | 95.14 | 100.64 | -63461.882 kJ/mol | 4.12% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.888 | 9.624 | 12.706 | 90.51 | 94.78 | 100.67 | -542.001 eV | 3.44% | 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.