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) | 5.846 | 8.667 | 9.069 | 103.34 | 90.65 | 95.60 | - | - | Download CIF |
| MACE | P-1 (2) | 5.778 | 8.463 | 8.712 | 103.51 | 91.39 | 93.14 | -283.066 eV | 1.56% | Download CIF |
| MACE-OFF | P-1 (2) | 5.408 | 8.121 | 9.310 | 106.72 | 92.29 | 94.27 | -33919.334 kJ/mol | 3.33% | Download CIF |
| UMA Best | P-1 (2) | 5.843 | 8.665 | 9.073 | 103.40 | 90.60 | 95.56 | -281.645 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.038 | 8.438 | 8.843 | 107.05 | 94.35 | 93.06 | -283.060 eV | 2.32% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.810 | 8.392 | 8.613 | 79.30 | 89.80 | 85.00 | -34239.726 kJ/mol | 4.76% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.880 | 8.675 | 9.030 | 103.40 | 90.56 | 95.16 | -281.624 eV | 0.24% | 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.