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) | 10.528 | 10.635 | 15.964 | 90.00 | 105.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.422 | 10.879 | 15.436 | 90.00 | 104.00 | 90.00 | -1166.831 eV | 1.25% | Download CIF |
| MACE-OFF | P21/c (14) | 10.364 | 10.525 | 15.848 | 90.00 | 106.27 | 90.00 | -126572.789 kJ/mol | 0.61% | Download CIF |
| UMA Best | P21/c (14) | 10.539 | 10.656 | 16.056 | 90.00 | 105.36 | 90.00 | -1163.704 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.623 | 10.894 | 15.176 | 90.00 | 104.42 | 90.00 | -1166.835 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.432 | 10.327 | 15.867 | 90.00 | 105.17 | 90.00 | -126572.751 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.510 | 10.775 | 15.805 | 90.00 | 99.78 | 90.00 | -1163.378 eV | 0.96% | 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.