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 | Aea2 (41) | 12.334 | 25.493 | 11.127 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Aea2 (41) | 12.014 | 24.535 | 10.941 | 90.00 | 90.00 | 90.00 | -2396.247 eV | 1.34% | Download CIF |
| MACE-OFF | Aea2 (41) | 11.765 | 24.596 | 11.196 | 90.00 | 90.00 | 90.00 | -273615.099 kJ/mol | 1.46% | Download CIF |
| UMA Best | Aea2 (41) | 12.233 | 25.439 | 11.110 | 90.00 | 90.00 | 90.00 | -2386.441 eV | 0.20% | Download CIF |
| GAFF+MACE | Aea2 (41) | 11.983 | 24.537 | 10.946 | 90.00 | 90.00 | 90.00 | -2396.253 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | Aea2 (41) | 11.772 | 24.687 | 11.179 | 90.00 | 90.00 | 90.00 | -273615.091 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | Aea2 (41) | 12.184 | 25.418 | 11.141 | 90.00 | 90.00 | 90.00 | -2386.411 eV | 0.27% | 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.