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 (4) | 6.432 | 8.297 | 11.107 | 90.00 | 92.84 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.392 | 8.234 | 11.142 | 90.00 | 92.59 | 90.00 | -386.896 eV | 0.30% | Download CIF |
| MACE-OFF | P21 (4) | 6.399 | 8.287 | 11.058 | 90.00 | 92.29 | 90.00 | -49666.755 kJ/mol | 0.23% | Download CIF |
| UMA Best | P21 (4) | 6.440 | 8.308 | 11.116 | 90.00 | 92.84 | 90.00 | -385.451 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 6.083 | 8.030 | 12.063 | 90.00 | 94.77 | 90.00 | -386.897 eV | 3.05% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.340 | 8.316 | 10.796 | 90.00 | 91.93 | 90.00 | -49666.785 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P21 (4) | 6.225 | 8.087 | 11.977 | 90.00 | 94.29 | 90.00 | -385.375 eV | 2.39% | 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.