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) | 7.051 | 11.287 | 12.656 | 90.00 | 93.99 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.388 | 10.647 | 10.078 | 90.00 | 97.76 | 90.00 | -689.461 eV | 10.21% | Download CIF |
| MACE-OFF Best | P21/c (14) | 7.060 | 11.305 | 12.658 | 90.00 | 94.02 | 90.00 | -92743.919 kJ/mol | 0.05% | Download CIF |
| UMA | P21/c (14) | 7.094 | 11.318 | 12.689 | 90.00 | 94.25 | 90.00 | -685.967 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.387 | 10.648 | 10.077 | 90.00 | 97.76 | 90.00 | -689.461 eV | 10.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.966 | 11.246 | 12.630 | 90.00 | 96.60 | 90.00 | -92743.925 kJ/mol | 0.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.031 | 11.342 | 12.720 | 90.00 | 97.11 | 90.00 | -685.930 eV | 0.50% | 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.