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) | 11.501 | 9.439 | 19.587 | 90.00 | 106.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.311 | 9.274 | 19.321 | 90.00 | 107.44 | 90.00 | -1352.065 eV | 0.86% | Download CIF |
| MACE-OFF | P21/c (14) | 11.169 | 9.078 | 18.948 | 90.00 | 106.05 | 90.00 | -127780.810 kJ/mol | 1.72% | Download CIF |
| UMA Best | P21/c (14) | 11.475 | 9.416 | 19.538 | 90.00 | 106.66 | 90.00 | -1346.346 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.353 | 9.369 | 19.363 | 90.00 | 107.94 | 90.00 | -1351.770 eV | 0.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.331 | 9.274 | 19.272 | 90.00 | 107.44 | 90.00 | -127780.617 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.445 | 9.373 | 19.462 | 90.00 | 106.82 | 90.00 | -1346.319 eV | 0.32% | 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.