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) | 8.637 | 17.757 | 9.976 | 90.00 | 110.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.081 | 16.842 | 9.732 | 90.00 | 106.71 | 90.00 | -988.311 eV | 2.66% | Download CIF |
| MACE-OFF | P21/c (14) | 8.333 | 17.200 | 9.617 | 90.00 | 108.77 | 90.00 | -110425.058 kJ/mol | 1.84% | Download CIF |
| UMA Best | P21/c (14) | 8.566 | 17.647 | 9.934 | 90.00 | 109.42 | 90.00 | -980.878 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.190 | 17.162 | 9.623 | 90.00 | 107.60 | 90.00 | -988.114 eV | 2.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.420 | 17.367 | 9.532 | 90.00 | 109.40 | 90.00 | -110424.989 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.647 | 17.838 | 9.787 | 90.00 | 110.20 | 90.00 | -980.772 eV | 0.42% | 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.