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 | P21/c (14) | 8.619 | 7.360 | 15.030 | 90.00 | 124.99 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.349 | 7.987 | 13.841 | 90.00 | 125.85 | 90.00 | -530.651 eV | 3.34% | Download CIF |
| MACE-OFF | P21/c (14) | 8.073 | 6.953 | 14.115 | 90.00 | 122.66 | 90.00 | -79624.698 kJ/mol | 3.21% | Download CIF |
| UMA Best | P21/c (14) | 8.687 | 7.496 | 14.199 | 90.00 | 122.49 | 90.00 | -529.683 eV | 1.59% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.323 | 7.818 | 13.982 | 90.00 | 123.02 | 90.00 | -530.657 eV | 2.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.753 | 6.749 | 14.098 | 90.00 | 121.78 | 90.00 | -79624.477 kJ/mol | 2.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.747 | 7.335 | 14.152 | 90.00 | 120.59 | 90.00 | -529.624 eV | 1.69% | 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.