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) | 11.988 | 11.178 | 23.493 | 90.00 | 118.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.474 | 10.903 | 23.294 | 90.00 | 113.91 | 90.00 | -1864.839 eV | 1.67% | Download CIF |
| MACE-OFF | P21/c (14) | 11.611 | 10.985 | 22.938 | 90.00 | 117.44 | 90.00 | -210288.642 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 11.991 | 11.180 | 23.502 | 90.00 | 118.28 | 90.00 | -1860.627 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.182 | 11.038 | 23.879 | 90.00 | 113.92 | 90.00 | -1864.488 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.194 | 11.037 | 23.670 | 90.00 | 117.22 | 90.00 | -210288.412 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.392 | 11.196 | 23.883 | 90.00 | 115.28 | 90.00 | -1860.427 eV | 1.41% | 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.