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) | 13.050 | 4.910 | 14.099 | 90.00 | 111.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.557 | 4.473 | 13.960 | 90.00 | 112.39 | 90.00 | -570.816 eV | 2.40% | Download CIF |
| MACE-OFF | P21/c (14) | 12.846 | 4.934 | 13.369 | 90.00 | 109.25 | 90.00 | -73985.764 kJ/mol | 1.39% | Download CIF |
| UMA Best | P21/c (14) | 13.029 | 4.914 | 14.090 | 90.00 | 111.19 | 90.00 | -570.980 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.213 | 4.402 | 15.442 | 90.00 | 104.22 | 90.00 | -570.217 eV | 5.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.046 | 4.549 | 15.320 | 90.00 | 103.25 | 90.00 | -73985.434 kJ/mol | 4.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.067 | 4.728 | 15.661 | 90.00 | 103.86 | 90.00 | -570.702 eV | 4.40% | 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.