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 (4) | 5.796 | 7.392 | 16.406 | 90.00 | 91.20 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.602 | 6.950 | 16.021 | 90.00 | 90.02 | 90.00 | -479.803 eV | 2.06% | Download CIF |
| MACE-OFF | P21 (4) | 5.619 | 7.272 | 16.051 | 90.00 | 91.66 | 90.00 | -58972.729 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21 (4) | 5.762 | 7.379 | 16.364 | 90.00 | 91.19 | 90.00 | -477.437 eV | 0.17% | Download CIF |
| GAFF+MACE | P21 (4) | 5.584 | 6.899 | 16.040 | 90.00 | 91.36 | 90.00 | -479.747 eV | 2.11% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.532 | 7.327 | 16.407 | 90.00 | 92.72 | 90.00 | -58972.657 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P21 (4) | 5.626 | 7.423 | 16.690 | 90.00 | 93.03 | 90.00 | -477.375 eV | 1.02% | 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.