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) | 9.432 | 19.155 | 18.451 | 90.00 | 101.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.201 | 19.162 | 18.246 | 90.00 | 103.00 | 90.00 | -2235.981 eV | 0.70% | Download CIF |
| MACE-OFF | P21/c (14) | 9.054 | 19.044 | 17.748 | 90.00 | 101.16 | 90.00 | -208058.922 kJ/mol | 1.47% | Download CIF |
| UMA Best | P21/c (14) | 9.433 | 19.163 | 18.453 | 90.00 | 101.93 | 90.00 | -2230.940 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.240 | 19.173 | 18.227 | 90.00 | 103.56 | 90.00 | -2236.654 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.244 | 18.895 | 17.778 | 90.00 | 102.27 | 90.00 | -208058.621 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.549 | 18.959 | 18.369 | 90.00 | 103.17 | 90.00 | -2230.750 eV | 0.57% | 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.