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) | 13.889 | 21.645 | 7.737 | 90.00 | 104.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.160 | 20.813 | 8.033 | 90.00 | 100.62 | 90.00 | -1499.604 eV | 2.52% | Download CIF |
| MACE-OFF | P21/c (14) | 13.641 | 21.463 | 7.727 | 90.00 | 104.39 | 90.00 | -190735.183 kJ/mol | 0.48% | Download CIF |
| UMA Best | P21/c (14) | 13.891 | 21.653 | 7.739 | 90.00 | 104.56 | 90.00 | -1494.758 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.807 | 21.159 | 8.108 | 90.00 | 99.86 | 90.00 | -1499.557 eV | 2.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.883 | 21.482 | 7.872 | 90.00 | 102.11 | 90.00 | -190735.272 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.100 | 21.791 | 7.957 | 90.00 | 101.96 | 90.00 | -1494.518 eV | 1.77% | 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.