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) | 9.458 | 17.918 | 9.012 | 90.00 | 93.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.841 | 18.081 | 8.513 | 90.00 | 92.49 | 90.00 | -1023.356 eV | 2.29% | Download CIF |
| MACE-OFF | P21/c (14) | 9.419 | 17.186 | 8.804 | 90.00 | 93.27 | 90.00 | -103806.110 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21/c (14) | 9.449 | 17.651 | 8.962 | 90.00 | 93.82 | 90.00 | -1020.414 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.992 | 18.176 | 8.204 | 90.00 | 92.60 | 90.00 | -1023.385 eV | 2.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.430 | 17.975 | 8.247 | 90.00 | 94.16 | 90.00 | -103806.235 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.518 | 18.537 | 8.400 | 90.00 | 94.53 | 90.00 | -1020.310 eV | 1.87% | 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.