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) | 9.856 | 6.260 | 11.737 | 90.00 | 116.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.884 | 6.214 | 12.159 | 90.00 | 116.42 | 90.00 | -409.296 eV | 0.78% | Download CIF |
| MACE-OFF | P21/c (14) | 9.563 | 6.172 | 11.389 | 90.00 | 116.13 | 90.00 | -68887.283 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/c (14) | 9.934 | 6.337 | 11.876 | 90.00 | 116.29 | 90.00 | -408.861 eV | 0.54% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.999 | 6.099 | 12.321 | 90.00 | 118.15 | 90.00 | -409.253 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.583 | 6.230 | 11.318 | 90.00 | 117.10 | 90.00 | -68887.282 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.874 | 6.517 | 11.885 | 90.00 | 118.81 | 90.00 | -408.764 eV | 1.16% | 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.