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) | 6.184 | 10.144 | 12.613 | 109.60 | 100.82 | 95.71 | - | - | Download CIF |
| MACE | P-1 (2) | 5.788 | 10.289 | 12.710 | 109.03 | 101.40 | 92.69 | -484.843 eV | 1.82% | Download CIF |
| MACE-OFF | P-1 (2) | 6.083 | 9.874 | 12.500 | 110.92 | 101.02 | 96.66 | -58957.561 kJ/mol | 1.09% | Download CIF |
| UMA Best | P-1 (2) | 6.149 | 10.105 | 12.584 | 109.72 | 100.65 | 95.84 | -481.822 eV | 0.24% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.753 | 10.340 | 12.739 | 107.81 | 101.43 | 93.03 | -484.836 eV | 2.12% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.347 | 8.940 | 12.563 | 105.64 | 100.30 | 94.88 | -58957.504 kJ/mol | 2.98% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.224 | 9.701 | 12.673 | 108.09 | 99.89 | 96.11 | -481.810 eV | 1.18% | 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.