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) | 6.849 | 10.222 | 16.320 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.552 | 10.505 | 16.811 | 90.00 | 90.00 | 90.00 | -603.012 eV | 2.67% | Download CIF |
| MACE-OFF | P212121 (19) | 6.527 | 10.945 | 15.664 | 90.00 | 90.00 | 90.00 | -106791.405 kJ/mol | 2.63% | Download CIF |
| UMA Best | P212121 (19) | 6.850 | 10.224 | 16.324 | 90.00 | 90.00 | 90.00 | -740.099 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.948 | 10.050 | 16.031 | 90.00 | 90.00 | 90.00 | -741.835 eV | 0.82% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.752 | 10.206 | 16.304 | 90.00 | 90.00 | 90.00 | -107228.148 kJ/mol | 0.28% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.906 | 10.229 | 16.249 | 90.00 | 90.00 | 90.00 | -740.068 eV | 0.22% | 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.