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) | 9.110 | 9.757 | 11.903 | 97.23 | 112.19 | 95.34 | - | - | Download CIF |
| MACE | P-1 (2) | 8.815 | 9.690 | 11.733 | 80.30 | 68.48 | 85.87 | -636.130 eV | 7.38% | Download CIF |
| MACE-OFF | P-1 (2) | 8.880 | 9.449 | 11.515 | 98.25 | 111.01 | 95.51 | -71116.491 kJ/mol | 1.71% | Download CIF |
| UMA Best | P-1 (2) | 9.111 | 9.772 | 11.911 | 97.29 | 112.16 | 95.28 | -633.244 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.888 | 9.869 | 11.462 | 98.18 | 109.06 | 96.16 | -635.921 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.748 | 9.692 | 11.223 | 99.55 | 106.96 | 94.92 | -71116.254 kJ/mol | 2.46% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.076 | 9.981 | 11.430 | 97.27 | 108.36 | 97.41 | -632.988 eV | 1.66% | 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.