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) | 11.759 | 23.045 | 7.706 | 90.00 | 107.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.303 | 22.588 | 7.627 | 90.00 | 105.96 | 90.00 | -1351.417 eV | 1.28% | Download CIF |
| MACE-OFF | P21/c (14) | 11.496 | 23.000 | 7.531 | 90.00 | 106.71 | 90.00 | -159761.248 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21/c (14) | 11.762 | 23.050 | 7.707 | 90.00 | 107.40 | 90.00 | -1345.589 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.550 | 21.946 | 7.924 | 90.00 | 108.94 | 90.00 | -1350.924 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.688 | 22.293 | 7.696 | 90.00 | 108.35 | 90.00 | -159761.027 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.904 | 22.352 | 7.820 | 90.00 | 108.82 | 90.00 | -1345.201 eV | 1.08% | 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.