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) | 8.751 | 11.758 | 7.553 | 90.00 | 102.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.694 | 11.476 | 7.171 | 90.00 | 99.95 | 90.00 | -496.713 eV | 1.56% | Download CIF |
| MACE-OFF | P21/c (14) | 8.488 | 10.632 | 7.151 | 90.00 | 106.39 | 90.00 | -63696.490 kJ/mol | 3.37% | Download CIF |
| UMA Best | P21/c (14) | 8.748 | 11.746 | 7.551 | 90.00 | 102.25 | 90.00 | -495.499 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.853 | 11.406 | 7.095 | 90.00 | 100.78 | 90.00 | -496.699 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.346 | 11.572 | 7.650 | 90.00 | 102.15 | 90.00 | -64196.877 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.738 | 11.723 | 7.562 | 90.00 | 102.18 | 90.00 | -495.476 eV | 0.10% | 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.