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) | 6.109 | 10.018 | 14.887 | 90.00 | 108.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.019 | 9.893 | 14.767 | 90.00 | 110.96 | 90.00 | -594.855 eV | 0.85% | Download CIF |
| MACE-OFF | P21/c (14) | 5.953 | 9.772 | 15.138 | 90.00 | 106.97 | 90.00 | -102033.773 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21/c (14) | 6.206 | 10.173 | 15.086 | 90.00 | 108.22 | 90.00 | -591.048 eV | 0.75% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.961 | 10.190 | 14.679 | 90.00 | 110.06 | 90.00 | -594.760 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.031 | 10.346 | 14.874 | 90.00 | 108.64 | 90.00 | -102033.488 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.178 | 10.470 | 14.909 | 90.00 | 108.31 | 90.00 | -590.995 eV | 0.98% | 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.