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) | 10.585 | 21.621 | 6.507 | 90.00 | 98.48 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 10.585 | 21.621 | 6.507 | 90.00 | 98.48 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 10.734 | 21.222 | 6.322 | 90.00 | 102.19 | 90.00 | -191971.427 kJ/mol | 1.36% | Download CIF |
| UMA | P21/c (14) | 10.731 | 21.958 | 6.589 | 90.00 | 98.38 | 90.00 | -836.341 eV | 0.71% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.585 | 21.621 | 6.507 | 90.00 | 98.48 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.322 | 21.192 | 10.866 | 90.00 | 102.96 | 90.00 | -191971.569 kJ/mol | 18.62% | Download CIF |
| GAFF+UMA | P21 (4) | 6.441 | 22.214 | 10.813 | 90.00 | 96.59 | 90.00 | -836.234 eV | 18.19% | 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.