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) | 5.744 | 26.390 | 14.131 | 90.00 | 107.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.602 | 26.490 | 13.768 | 90.00 | 106.08 | 90.00 | -1324.765 eV | 1.00% | Download CIF |
| MACE-OFF | P21/c (14) | 5.627 | 25.781 | 14.031 | 90.00 | 107.27 | 90.00 | -143328.325 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21/c (14) | 5.741 | 26.136 | 14.162 | 90.00 | 107.13 | 90.00 | -1320.751 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.505 | 26.928 | 13.782 | 90.00 | 106.76 | 90.00 | -1324.863 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.585 | 25.802 | 14.047 | 90.00 | 107.77 | 90.00 | -143328.354 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.711 | 26.127 | 14.128 | 90.00 | 107.39 | 90.00 | -1320.688 eV | 0.29% | 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.