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) | 11.037 | 15.933 | 14.209 | 90.00 | 128.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.794 | 15.688 | 13.771 | 90.00 | 129.07 | 90.00 | -1321.500 eV | 1.22% | Download CIF |
| MACE-OFF | P21/c (14) | 10.732 | 15.245 | 14.200 | 90.00 | 130.09 | 90.00 | -141631.118 kJ/mol | 1.36% | Download CIF |
| UMA Best | P21/c (14) | 10.979 | 15.916 | 14.084 | 90.00 | 128.50 | 90.00 | -1315.473 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.709 | 14.655 | 13.606 | 90.00 | 124.01 | 90.00 | -1321.734 eV | 2.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.792 | 14.916 | 14.095 | 90.00 | 128.31 | 90.00 | -141631.034 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.953 | 15.341 | 14.085 | 90.00 | 127.31 | 90.00 | -1315.470 eV | 0.98% | 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.