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) | 8.633 | 8.841 | 12.427 | 96.91 | 105.03 | 106.99 | - | - | Download CIF |
| MACE | P-1 (2) | 8.056 | 8.751 | 12.669 | 107.08 | 98.10 | 109.54 | -561.152 eV | 3.43% | Download CIF |
| MACE-OFF | P-1 (2) | 8.503 | 8.645 | 12.324 | 106.60 | 96.44 | 105.80 | -58334.223 kJ/mol | 2.56% | Download CIF |
| UMA Best | P-1 (2) | 8.638 | 8.841 | 12.432 | 96.92 | 105.04 | 107.00 | -559.125 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.997 | 8.846 | 12.606 | 100.33 | 104.12 | 110.30 | -561.166 eV | 2.19% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.495 | 8.632 | 12.381 | 106.39 | 96.81 | 106.20 | -58334.217 kJ/mol | 2.43% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.583 | 8.748 | 12.552 | 98.87 | 103.63 | 107.26 | -559.046 eV | 0.78% | 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.