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) | 11.196 | 12.481 | 17.640 | 90.00 | 93.16 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.818 | 12.387 | 17.102 | 90.00 | 93.95 | 90.00 | -1707.794 eV | 1.27% | Download CIF |
| MACE-OFF | P21 (4) | 10.967 | 12.371 | 17.178 | 90.00 | 92.71 | 90.00 | -212766.418 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21 (4) | 11.293 | 12.521 | 17.780 | 90.00 | 93.06 | 90.00 | -1700.299 eV | 0.34% | Download CIF |
| GAFF+MACE | P21 (4) | 10.804 | 12.292 | 17.308 | 90.00 | 94.34 | 90.00 | -1708.259 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.961 | 12.357 | 17.222 | 90.00 | 93.31 | 90.00 | -212766.338 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P21 (4) | 11.302 | 12.484 | 17.876 | 90.00 | 93.22 | 90.00 | -1700.119 eV | 0.39% | 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.