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) | 5.852 | 10.030 | 14.614 | 103.13 | 98.93 | 90.65 | - | - | Download CIF |
| MACE | P-1 (2) | 5.715 | 9.661 | 14.377 | 103.31 | 98.45 | 90.74 | -577.471 eV | 1.35% | Download CIF |
| MACE-OFF | P-1 (2) | 5.707 | 9.833 | 14.083 | 103.43 | 99.67 | 90.05 | -63386.633 kJ/mol | 1.50% | Download CIF |
| UMA Best | P-1 (2) | 5.824 | 9.972 | 14.506 | 103.08 | 98.99 | 90.75 | -574.832 eV | 0.32% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.732 | 9.758 | 14.268 | 103.80 | 97.99 | 91.37 | -577.391 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.682 | 9.898 | 14.157 | 104.24 | 98.33 | 90.16 | -63386.608 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.819 | 9.999 | 14.375 | 75.91 | 81.70 | 89.90 | -574.790 eV | 4.60% | 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.