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) | 12.225 | 8.938 | 16.393 | 90.00 | 122.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.320 | 9.196 | 16.855 | 90.00 | 127.99 | 90.00 | -981.936 eV | 1.55% | Download CIF |
| MACE-OFF | P21/c (14) | 12.151 | 8.848 | 15.850 | 90.00 | 123.64 | 90.00 | -113459.841 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 12.314 | 8.976 | 16.710 | 90.00 | 123.15 | 90.00 | -978.150 eV | 0.54% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.142 | 8.855 | 16.939 | 90.00 | 124.41 | 90.00 | -981.493 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.180 | 8.839 | 16.311 | 90.00 | 125.24 | 90.00 | -113459.954 kJ/mol | 0.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.109 | 8.971 | 16.987 | 90.00 | 121.98 | 90.00 | -978.072 eV | 0.91% | 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.