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) | 8.330 | 12.571 | 15.212 | 77.42 | 82.89 | 75.14 | - | - | Download CIF |
| MACE | P-1 (2) | 8.414 | 12.290 | 15.783 | 98.64 | 104.56 | 107.30 | -989.123 eV | 8.11% | Download CIF |
| MACE-OFF | P-1 (2) | 8.258 | 12.303 | 14.886 | 79.33 | 84.03 | 75.72 | -128424.912 kJ/mol | 1.19% | Download CIF |
| UMA Best | P-1 (2) | 8.366 | 12.623 | 15.279 | 77.50 | 82.92 | 74.97 | -983.841 eV | 0.24% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.519 | 12.988 | 16.086 | 107.63 | 102.36 | 92.99 | -988.800 eV | 9.39% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.628 | 13.115 | 15.252 | 103.57 | 94.66 | 104.56 | -128424.965 kJ/mol | 8.41% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.829 | 13.499 | 15.682 | 104.58 | 95.77 | 104.89 | -983.715 eV | 9.21% | 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.