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) | 12.943 | 8.508 | 21.063 | 90.00 | 123.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.953 | 8.207 | 19.967 | 90.00 | 120.38 | 90.00 | -1256.670 eV | 1.73% | Download CIF |
| MACE-OFF | P21/c (14) | 12.841 | 8.069 | 20.445 | 90.00 | 124.15 | 90.00 | -128693.783 kJ/mol | 1.57% | Download CIF |
| UMA Best | P21/c (14) | 12.997 | 8.460 | 20.994 | 90.00 | 123.21 | 90.00 | -1251.031 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.863 | 7.993 | 20.619 | 90.00 | 119.84 | 90.00 | -1256.591 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.912 | 7.976 | 20.755 | 90.00 | 124.42 | 90.00 | -128693.524 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.060 | 8.250 | 21.020 | 90.00 | 123.18 | 90.00 | -1251.166 eV | 0.69% | 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.