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) | 8.355 | 11.666 | 14.350 | 90.00 | 105.98 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 8.430 | 11.654 | 14.521 | 90.00 | 106.26 | 90.00 | -906.521 eV | 0.39% | Download CIF |
| MACE-OFF | P21/c (14) | 8.488 | 11.449 | 13.634 | 90.00 | 104.77 | 90.00 | -93317.702 kJ/mol | 1.52% | Download CIF |
| UMA | P21/c (14) | 8.398 | 11.665 | 14.673 | 90.00 | 106.18 | 90.00 | -900.067 eV | 0.48% | Download CIF |
| GAFF+MACE | P21 (4) | 7.497 | 11.641 | 16.161 | 90.00 | 102.95 | 90.00 | -906.400 eV | 4.13% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.246 | 11.577 | 13.933 | 90.00 | 104.22 | 90.00 | -93317.594 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P21 (4) | 8.367 | 11.678 | 14.680 | 90.00 | 106.15 | 90.00 | -900.067 eV | 0.44% | 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.