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) | 16.340 | 8.459 | 14.862 | 90.00 | 109.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.249 | 8.021 | 14.616 | 90.00 | 107.21 | 90.00 | -1258.921 eV | 1.48% | Download CIF |
| MACE-OFF | P21/c (14) | 16.434 | 8.145 | 14.508 | 90.00 | 111.25 | 90.00 | -145382.348 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/c (14) | 16.351 | 8.462 | 14.868 | 90.00 | 109.90 | 90.00 | -1253.109 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.613 | 7.913 | 14.768 | 90.00 | 110.95 | 90.00 | -1258.700 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.592 | 7.994 | 14.563 | 90.00 | 111.09 | 90.00 | -145382.353 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.619 | 8.216 | 14.853 | 90.00 | 111.03 | 90.00 | -1253.122 eV | 0.88% | 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.