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) | 10.326 | 10.845 | 10.997 | 114.57 | 102.11 | 92.33 | - | - | Download CIF |
| MACE | P-1 (2) | 10.062 | 10.832 | 10.857 | 116.22 | 93.17 | 102.11 | -745.939 eV | 2.54% | Download CIF |
| MACE-OFF | P-1 (2) | 10.251 | 10.584 | 10.921 | 115.86 | 101.21 | 92.59 | -80976.060 kJ/mol | 0.86% | Download CIF |
| UMA Best | P-1 (2) | 10.331 | 10.842 | 10.999 | 114.55 | 102.09 | 92.34 | -742.063 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.099 | 10.870 | 10.876 | 117.07 | 93.70 | 102.72 | -745.949 eV | 2.56% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.251 | 10.604 | 10.795 | 64.58 | 78.64 | 89.71 | -80976.008 kJ/mol | 7.84% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.316 | 10.834 | 10.860 | 65.29 | 89.51 | 78.27 | -742.005 eV | 7.27% | 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.