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) | 9.822 | 5.083 | 11.341 | 90.00 | 104.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.718 | 4.928 | 11.393 | 90.00 | 109.14 | 90.00 | -383.556 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 9.683 | 4.945 | 10.879 | 90.00 | 102.10 | 90.00 | -39102.981 kJ/mol | 1.60% | Download CIF |
| UMA Best | P21/c (14) | 9.803 | 5.075 | 11.339 | 90.00 | 104.67 | 90.00 | -383.773 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.266 | 4.747 | 11.754 | 90.00 | 103.31 | 90.00 | -383.143 eV | 2.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.515 | 4.763 | 11.561 | 90.00 | 101.44 | 90.00 | -39102.929 kJ/mol | 2.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.639 | 4.846 | 11.845 | 90.00 | 103.50 | 90.00 | -383.730 eV | 1.93% | 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.