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) | 8.738 | 11.842 | 12.832 | 90.00 | 105.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.340 | 11.224 | 13.130 | 90.00 | 105.28 | 90.00 | -821.092 eV | 2.02% | Download CIF |
| MACE-OFF | P21/c (14) | 8.577 | 11.467 | 12.264 | 90.00 | 107.11 | 90.00 | -99448.247 kJ/mol | 1.75% | Download CIF |
| UMA Best | P21/c (14) | 8.658 | 11.733 | 12.403 | 90.00 | 106.01 | 90.00 | -820.804 eV | 0.94% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.039 | 11.476 | 13.129 | 90.00 | 104.37 | 90.00 | -821.018 eV | 2.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.211 | 11.750 | 12.407 | 90.00 | 106.96 | 90.00 | -99448.124 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.362 | 11.938 | 12.517 | 90.00 | 105.78 | 90.00 | -820.734 eV | 1.31% | 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.