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 | P21/c (14) | 11.103 | 10.247 | 10.955 | 90.00 | 91.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.615 | 9.873 | 11.853 | 90.00 | 97.05 | 90.00 | -682.831 eV | 3.18% | Download CIF |
| MACE-OFF | P21/c (14) | 9.676 | 10.300 | 11.569 | 90.00 | 95.09 | 90.00 | -134996.917 kJ/mol | 3.45% | Download CIF |
| UMA Best | P21/c (14) | 11.139 | 10.313 | 11.020 | 90.00 | 91.97 | 90.00 | -772.259 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.173 | 10.155 | 10.267 | 90.00 | 92.15 | 90.00 | -777.455 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.988 | 10.142 | 10.727 | 90.00 | 93.04 | 90.00 | -135290.519 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.087 | 10.306 | 11.098 | 90.00 | 92.27 | 90.00 | -772.099 eV | 0.37% | 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.