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) | 10.069 | 13.858 | 13.411 | 90.00 | 103.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.194 | 13.689 | 12.940 | 90.00 | 102.39 | 90.00 | -1260.944 eV | 1.09% | Download CIF |
| MACE-OFF | P21/c (14) | 9.772 | 13.642 | 13.192 | 90.00 | 103.58 | 90.00 | -139642.632 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 10.060 | 13.848 | 13.386 | 90.00 | 103.36 | 90.00 | -1254.836 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.371 | 13.603 | 12.892 | 90.00 | 103.87 | 90.00 | -1260.925 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.456 | 13.321 | 12.932 | 90.00 | 108.65 | 90.00 | -139642.525 kJ/mol | 2.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.842 | 13.459 | 13.054 | 90.00 | 110.13 | 90.00 | -1254.438 eV | 2.83% | 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.