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) | 11.507 | 15.464 | 14.552 | 90.00 | 120.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.939 | 15.573 | 14.369 | 90.00 | 120.23 | 90.00 | -1576.014 eV | 1.16% | Download CIF |
| MACE-OFF | P21/c (14) | 11.123 | 15.419 | 14.186 | 90.00 | 120.44 | 90.00 | -168123.797 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21/c (14) | 11.516 | 15.509 | 14.579 | 90.00 | 120.17 | 90.00 | -1569.986 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.822 | 15.586 | 14.440 | 90.00 | 119.87 | 90.00 | -1575.998 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.936 | 15.505 | 14.258 | 90.00 | 120.27 | 90.00 | -168123.801 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.126 | 15.724 | 14.794 | 90.00 | 119.57 | 90.00 | -1569.933 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.