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) | 10.269 | 11.792 | 16.357 | 90.00 | 123.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.651 | 11.400 | 15.832 | 90.00 | 123.30 | 90.00 | -1125.175 eV | 2.14% | Download CIF |
| MACE-OFF | P21/c (14) | 9.935 | 11.245 | 16.112 | 90.00 | 124.03 | 90.00 | -106913.891 kJ/mol | 1.58% | Download CIF |
| UMA Best | P21/c (14) | 10.095 | 11.539 | 16.281 | 90.00 | 123.69 | 90.00 | -1119.195 eV | 0.73% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.853 | 11.519 | 15.849 | 90.00 | 125.51 | 90.00 | -1125.144 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.008 | 11.604 | 15.792 | 90.00 | 125.70 | 90.00 | -106913.778 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.107 | 11.916 | 16.154 | 90.00 | 125.38 | 90.00 | -1118.895 eV | 0.79% | 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.