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) | 6.700 | 12.369 | 19.839 | 90.00 | 106.92 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.763 | 14.462 | 17.225 | 90.00 | 110.99 | 90.00 | -1097.900 eV | 5.55% | Download CIF |
| MACE-OFF | P21/c (14) | 6.744 | 12.404 | 20.007 | 90.00 | 109.21 | 90.00 | -140455.733 kJ/mol | 0.51% | Download CIF |
| UMA Best | P21/c (14) | 6.758 | 12.552 | 19.875 | 90.00 | 106.82 | 90.00 | -1090.640 eV | 0.43% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.371 | 13.637 | 18.821 | 90.00 | 104.31 | 90.00 | -1096.556 eV | 3.62% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.461 | 13.091 | 18.742 | 90.00 | 104.78 | 90.00 | -140455.753 kJ/mol | 2.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.713 | 12.749 | 19.508 | 90.00 | 106.50 | 90.00 | -1090.595 eV | 0.86% | 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.