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 | P212121 (19) | 7.117 | 13.940 | 34.368 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.402 | 13.891 | 33.832 | 90.00 | 90.00 | 90.00 | -2175.774 eV | 0.99% | Download CIF |
| MACE-OFF | P212121 (19) | 6.880 | 13.773 | 33.569 | 90.00 | 90.00 | 90.00 | -259588.786 kJ/mol | 1.14% | Download CIF |
| UMA Best | P212121 (19) | 7.118 | 13.943 | 34.371 | 90.00 | 90.00 | 90.00 | -2164.819 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.159 | 13.768 | 34.318 | 90.00 | 90.00 | 90.00 | -2174.816 eV | 0.33% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.795 | 13.892 | 33.866 | 90.00 | 90.00 | 90.00 | -259588.548 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.907 | 14.023 | 34.530 | 90.00 | 90.00 | 90.00 | -2164.650 eV | 0.67% | 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.