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) | 9.713 | 14.493 | 14.611 | 90.00 | 129.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.202 | 14.560 | 14.072 | 90.00 | 128.17 | 90.00 | -1051.315 eV | 1.67% | Download CIF |
| MACE-OFF | P21/c (14) | 9.369 | 14.218 | 14.031 | 90.00 | 127.44 | 90.00 | -102448.959 kJ/mol | 1.73% | Download CIF |
| UMA Best | P21/c (14) | 9.713 | 14.497 | 14.611 | 90.00 | 129.22 | 90.00 | -1045.635 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.217 | 14.961 | 13.356 | 90.00 | 124.24 | 90.00 | -1050.685 eV | 3.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.315 | 14.685 | 13.548 | 90.00 | 125.37 | 90.00 | -102448.753 kJ/mol | 2.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.661 | 14.848 | 13.830 | 90.00 | 126.65 | 90.00 | -1045.301 eV | 1.63% | 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.