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) | 6.245 | 7.869 | 24.151 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.125 | 7.376 | 23.623 | 90.00 | 90.00 | 90.00 | -852.879 eV | 1.73% | Download CIF |
| MACE-OFF | P212121 (19) | 6.091 | 7.665 | 23.004 | 90.00 | 90.00 | 90.00 | -87498.031 kJ/mol | 1.63% | Download CIF |
| UMA Best | P212121 (19) | 6.176 | 7.842 | 24.005 | 90.00 | 90.00 | 90.00 | -849.921 eV | 0.34% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.177 | 7.591 | 22.952 | 90.00 | 90.00 | 90.00 | -852.470 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.272 | 7.770 | 22.525 | 90.00 | 90.00 | 90.00 | -87497.958 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.335 | 7.880 | 23.202 | 90.00 | 90.00 | 90.00 | -849.783 eV | 0.92% | 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.