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) | 6.460 | 11.724 | 17.672 | 90.00 | 90.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.345 | 11.475 | 17.426 | 90.00 | 91.70 | 90.00 | -908.576 eV | 1.02% | Download CIF |
| MACE-OFF | P21/c (14) | 6.366 | 11.526 | 17.161 | 90.00 | 90.85 | 90.00 | -101560.206 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21/c (14) | 6.439 | 11.708 | 17.597 | 90.00 | 90.05 | 90.00 | -904.263 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.354 | 11.434 | 17.192 | 90.00 | 92.36 | 90.00 | -908.576 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.348 | 11.499 | 16.953 | 90.00 | 91.67 | 90.00 | -101560.226 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.401 | 11.756 | 17.457 | 90.00 | 90.30 | 90.00 | -904.178 eV | 0.41% | 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.