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) | 7.570 | 9.838 | 18.843 | 79.52 | 85.86 | 68.91 | - | - | Download CIF |
| MACE | P-1 (2) | 7.673 | 9.354 | 18.252 | 78.80 | 89.21 | 73.24 | -846.877 eV | 2.35% | Download CIF |
| MACE-OFF | P-1 (2) | 7.331 | 9.620 | 18.457 | 79.63 | 84.92 | 69.38 | -101298.354 kJ/mol | 1.38% | Download CIF |
| UMA Best | P-1 (2) | 7.567 | 9.828 | 18.840 | 79.76 | 86.10 | 68.70 | -843.435 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.739 | 9.132 | 18.418 | 100.31 | 91.79 | 109.09 | -846.238 eV | 8.14% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.432 | 8.907 | 18.914 | 77.58 | 89.02 | 73.75 | -101298.418 kJ/mol | 2.87% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.723 | 9.188 | 19.279 | 77.88 | 89.86 | 71.90 | -843.221 eV | 2.62% | 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.