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) | 12.293 | 5.905 | 18.277 | 90.00 | 99.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.392 | 5.759 | 19.455 | 90.00 | 111.78 | 90.00 | -922.511 eV | 2.77% | Download CIF |
| MACE-OFF | P21/c (14) | 12.007 | 5.918 | 18.096 | 90.00 | 98.87 | 90.00 | -119957.498 kJ/mol | 0.64% | Download CIF |
| UMA | P21/c (14) | 12.391 | 5.919 | 18.328 | 90.00 | 99.89 | 90.00 | -921.181 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.356 | 5.879 | 18.724 | 90.00 | 104.30 | 90.00 | -922.255 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.693 | 5.977 | 18.206 | 90.00 | 98.34 | 90.00 | -119957.521 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 12.341 | 5.934 | 18.358 | 90.00 | 99.86 | 90.00 | -921.178 eV | 0.27% | 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.