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) | 9.565 | 7.574 | 17.639 | 90.00 | 96.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.375 | 7.674 | 16.846 | 90.00 | 92.26 | 90.00 | -819.423 eV | 1.67% | Download CIF |
| MACE-OFF | P21/c (14) | 9.733 | 7.385 | 16.962 | 90.00 | 96.80 | 90.00 | -103039.411 kJ/mol | 1.40% | Download CIF |
| UMA Best | P21/c (14) | 9.617 | 7.649 | 17.666 | 90.00 | 96.01 | 90.00 | -817.534 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.641 | 7.698 | 16.709 | 90.00 | 95.16 | 90.00 | -819.540 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.754 | 7.402 | 16.648 | 90.00 | 94.68 | 90.00 | -103039.385 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.751 | 7.791 | 17.058 | 90.00 | 93.44 | 90.00 | -817.254 eV | 1.61% | 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.