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 | P21/c (14) | 7.274 | 18.379 | 9.446 | 90.00 | 97.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.233 | 17.191 | 9.290 | 90.00 | 91.89 | 90.00 | -808.936 eV | 1.98% | Download CIF |
| MACE-OFF | P21/c (14) | 6.895 | 17.580 | 9.368 | 90.00 | 95.00 | 90.00 | -89498.774 kJ/mol | 1.98% | Download CIF |
| UMA Best | P21/c (14) | 7.112 | 18.166 | 9.376 | 90.00 | 98.02 | 90.00 | -805.631 eV | 0.72% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.220 | 17.148 | 9.294 | 90.00 | 90.30 | 90.00 | -808.933 eV | 2.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.938 | 17.529 | 9.290 | 90.00 | 91.60 | 90.00 | -89498.706 kJ/mol | 2.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.175 | 17.580 | 9.407 | 90.00 | 92.58 | 90.00 | -805.695 eV | 1.49% | 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.