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) | 9.806 | 15.758 | 7.479 | 90.00 | 102.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.452 | 15.008 | 7.669 | 90.00 | 101.11 | 90.00 | -807.695 eV | 1.90% | Download CIF |
| MACE-OFF | P21/c (14) | 9.898 | 15.522 | 7.367 | 90.00 | 101.39 | 90.00 | -103480.033 kJ/mol | 0.71% | Download CIF |
| UMA | P21/c (14) | 9.869 | 15.821 | 7.542 | 90.00 | 101.90 | 90.00 | -803.740 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.385 | 15.405 | 7.809 | 90.00 | 102.47 | 90.00 | -807.540 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF Best | P21/c (14) | 9.817 | 15.530 | 7.476 | 90.00 | 102.01 | 90.00 | -103480.036 kJ/mol | 0.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.748 | 15.784 | 7.629 | 90.00 | 102.28 | 90.00 | -803.683 eV | 0.49% | 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.