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) | 7.942 | 9.648 | 22.496 | 90.00 | 107.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.272 | 9.511 | 21.866 | 90.00 | 110.13 | 90.00 | -1123.853 eV | 1.65% | Download CIF |
| MACE-OFF | P21/c (14) | 7.492 | 9.642 | 21.612 | 90.00 | 108.31 | 90.00 | -112656.558 kJ/mol | 1.70% | Download CIF |
| UMA Best | P21/c (14) | 7.741 | 9.659 | 22.201 | 90.00 | 107.53 | 90.00 | -1120.555 eV | 0.68% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.542 | 9.551 | 21.272 | 90.00 | 112.65 | 90.00 | -1123.661 eV | 2.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.902 | 9.661 | 21.277 | 90.00 | 111.53 | 90.00 | -112656.185 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.137 | 9.656 | 22.014 | 90.00 | 111.54 | 90.00 | -1119.871 eV | 1.17% | 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.