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) | 9.928 | 13.821 | 19.045 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.358 | 14.086 | 18.931 | 90.00 | 90.00 | 90.00 | -1734.407 eV | 1.38% | Download CIF |
| MACE-OFF | P212121 (19) | 9.796 | 13.122 | 18.913 | 90.00 | 90.00 | 90.00 | -185122.238 kJ/mol | 1.18% | Download CIF |
| UMA Best | P212121 (19) | 9.878 | 13.666 | 19.097 | 90.00 | 90.00 | 90.00 | -1726.013 eV | 0.32% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.401 | 12.363 | 18.611 | 90.00 | 90.00 | 90.00 | -1734.057 eV | 2.93% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.525 | 12.129 | 18.806 | 90.00 | 90.00 | 90.00 | -185122.170 kJ/mol | 3.25% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.665 | 12.408 | 18.962 | 90.00 | 90.00 | 90.00 | -1725.835 eV | 3.01% | 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.