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 | P2/c (13) | 8.222 | 9.464 | 17.403 | 90.00 | 104.96 | 90.00 | - | - | Download CIF |
| MACE | P2/c (13) | 8.931 | 8.795 | 16.339 | 90.00 | 104.09 | 90.00 | -882.263 eV | 3.71% | Download CIF |
| MACE-OFF | P2/c (13) | 7.952 | 9.407 | 17.009 | 90.00 | 103.31 | 90.00 | -87033.108 kJ/mol | 1.18% | Download CIF |
| UMA Best | P2/c (13) | 8.153 | 9.439 | 17.207 | 90.00 | 104.50 | 90.00 | -881.081 eV | 0.42% | Download CIF |
| GAFF+MACE | P2/c (13) | 9.024 | 8.860 | 16.196 | 90.00 | 104.35 | 90.00 | -882.166 eV | 3.90% | Download CIF |
| GAFF+MACE-OFF | P2/c (13) | 8.770 | 8.989 | 15.979 | 90.00 | 102.52 | 90.00 | -87033.086 kJ/mol | 3.53% | Download CIF |
| GAFF+UMA | P2/c (13) | 8.838 | 9.156 | 16.290 | 90.00 | 103.26 | 90.00 | -880.952 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.