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) | 7.667 | 12.572 | 11.901 | 90.00 | 91.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.565 | 12.358 | 11.697 | 90.00 | 91.70 | 90.00 | -792.551 eV | 0.85% | Download CIF |
| MACE-OFF | P21/c (14) | 7.445 | 12.422 | 11.577 | 90.00 | 90.25 | 90.00 | -99313.900 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 7.666 | 12.583 | 11.904 | 90.00 | 91.06 | 90.00 | -788.614 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.274 | 12.099 | 12.665 | 90.00 | 103.45 | 90.00 | -792.461 eV | 3.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.341 | 12.374 | 11.642 | 90.00 | 90.22 | 90.00 | -99313.892 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.381 | 11.810 | 13.903 | 90.00 | 103.03 | 90.00 | -788.205 eV | 5.54% | 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.