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 | C2/c (15) | 21.927 | 11.108 | 10.231 | 90.00 | 113.07 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.490 | 11.049 | 10.114 | 90.00 | 115.05 | 90.00 | -1538.246 eV | 0.79% | Download CIF |
| MACE-OFF | C2/c (15) | 21.779 | 10.879 | 10.045 | 90.00 | 112.48 | 90.00 | -182516.997 kJ/mol | 0.81% | Download CIF |
| UMA Best | C2/c (15) | 22.013 | 11.212 | 10.300 | 90.00 | 113.42 | 90.00 | -1527.029 eV | 0.36% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.909 | 11.034 | 10.331 | 90.00 | 117.71 | 90.00 | -1538.308 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 21.850 | 10.982 | 9.918 | 90.00 | 112.25 | 90.00 | -182516.979 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | C2/c (15) | 22.639 | 11.502 | 10.512 | 90.00 | 116.03 | 90.00 | -1526.072 eV | 1.86% | 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.