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) | 8.495 | 18.281 | 13.713 | 90.00 | 91.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.367 | 18.230 | 13.536 | 90.00 | 90.81 | 90.00 | -1420.787 eV | 0.57% | Download CIF |
| MACE-OFF | P21/c (14) | 8.301 | 17.797 | 13.409 | 90.00 | 91.24 | 90.00 | -164430.678 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 8.422 | 18.222 | 13.678 | 90.00 | 91.01 | 90.00 | -1417.678 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.360 | 17.663 | 13.663 | 90.00 | 90.54 | 90.00 | -1420.694 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.335 | 17.396 | 13.491 | 90.00 | 90.85 | 90.00 | -164430.688 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.490 | 17.676 | 13.751 | 90.00 | 90.54 | 90.00 | -1417.476 eV | 0.69% | 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.