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) | 6.569 | 11.870 | 14.843 | 90.00 | 111.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.550 | 11.985 | 14.915 | 90.00 | 109.77 | 90.00 | -746.858 eV | 0.42% | Download CIF |
| MACE-OFF | P21/c (14) | 6.296 | 11.893 | 14.459 | 90.00 | 113.72 | 90.00 | -84801.414 kJ/mol | 1.39% | Download CIF |
| UMA Best | P21/c (14) | 6.506 | 11.807 | 14.720 | 90.00 | 110.93 | 90.00 | -744.260 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.078 | 12.307 | 12.472 | 90.00 | 104.69 | 90.00 | -746.834 eV | 5.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.100 | 11.905 | 12.654 | 90.00 | 105.92 | 90.00 | -84800.921 kJ/mol | 4.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.080 | 12.305 | 13.462 | 90.00 | 104.67 | 90.00 | -743.845 eV | 4.06% | 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.