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) | 10.953 | 9.196 | 13.167 | 90.00 | 110.27 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 12.373 | 9.066 | 11.699 | 90.00 | 102.33 | 90.00 | -924.813 eV | 4.99% | Download CIF |
| MACE-OFF | C2/c (15) | 10.939 | 8.938 | 13.137 | 90.00 | 112.27 | 90.00 | -120092.134 kJ/mol | 0.71% | Download CIF |
| UMA | C2/c (15) | 11.105 | 9.328 | 13.297 | 90.00 | 110.23 | 90.00 | -918.608 eV | 0.64% | Download CIF |
| GAFF+MACE | C2/c (15) | 11.195 | 8.855 | 12.369 | 90.00 | 105.55 | 90.00 | -462.306 eV | 2.43% | Download CIF |
| GAFF+MACE-OFF Best | C2/c (15) | 10.861 | 9.067 | 13.016 | 90.00 | 110.83 | 90.00 | -60046.027 kJ/mol | 0.62% | Download CIF |
| GAFF+UMA | C2/c (15) | 11.066 | 9.506 | 13.195 | 90.00 | 109.60 | 90.00 | -459.289 eV | 0.83% | 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.