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) | 13.835 | 6.261 | 17.054 | 90.00 | 115.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.596 | 6.426 | 15.724 | 90.00 | 116.21 | 90.00 | -855.401 eV | 2.06% | Download CIF |
| MACE-OFF | P21/c (14) | 13.712 | 6.166 | 16.917 | 90.00 | 116.67 | 90.00 | -139550.406 kJ/mol | 0.61% | Download CIF |
| UMA Best | P21/c (14) | 13.907 | 6.295 | 17.180 | 90.00 | 115.84 | 90.00 | -852.757 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.600 | 6.423 | 15.724 | 90.00 | 116.20 | 90.00 | -855.400 eV | 2.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.132 | 5.591 | 17.626 | 90.00 | 114.14 | 90.00 | -139550.104 kJ/mol | 2.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.006 | 6.198 | 17.304 | 90.00 | 115.99 | 90.00 | -852.667 eV | 0.63% | 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.