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) | 11.624 | 11.577 | 13.655 | 90.00 | 93.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.791 | 11.346 | 13.305 | 90.00 | 92.98 | 90.00 | -1231.966 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 11.310 | 11.383 | 13.468 | 90.00 | 91.55 | 90.00 | -134865.175 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 11.628 | 11.582 | 13.662 | 90.00 | 93.13 | 90.00 | -1224.467 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.797 | 11.344 | 13.295 | 90.00 | 92.85 | 90.00 | -1231.969 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.299 | 11.409 | 13.448 | 90.00 | 90.99 | 90.00 | -134865.177 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.588 | 11.600 | 13.739 | 90.00 | 92.38 | 90.00 | -1224.424 eV | 0.26% | 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.