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) | 7.623 | 9.065 | 28.161 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.632 | 8.724 | 28.629 | 90.00 | 90.00 | 90.00 | -1360.437 eV | 0.92% | Download CIF |
| MACE-OFF | P212121 (19) | 7.463 | 8.916 | 27.588 | 90.00 | 90.00 | 90.00 | -149803.061 kJ/mol | 0.96% | Download CIF |
| UMA Best | P212121 (19) | 7.623 | 9.067 | 28.169 | 90.00 | 90.00 | 90.00 | -1356.644 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.672 | 8.628 | 28.799 | 90.00 | 90.00 | 90.00 | -1359.944 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.643 | 8.613 | 28.670 | 90.00 | 90.00 | 90.00 | -149802.477 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.764 | 8.769 | 28.905 | 90.00 | 90.00 | 90.00 | -1356.207 eV | 1.29% | 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.