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 | C2/c (15) | 20.200 | 8.745 | 9.645 | 90.00 | 109.80 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.335 | 8.081 | 9.827 | 90.00 | 109.16 | 90.00 | -1054.015 eV | 2.58% | Download CIF |
| MACE-OFF | C2/c (15) | 21.156 | 8.595 | 9.267 | 90.00 | 106.73 | 90.00 | -180779.529 kJ/mol | 2.01% | Download CIF |
| UMA Best | C2/c (15) | 20.531 | 8.820 | 9.791 | 90.00 | 109.92 | 90.00 | -1048.884 eV | 0.68% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.329 | 8.082 | 9.829 | 90.00 | 109.16 | 90.00 | -1054.014 eV | 2.57% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 21.149 | 8.603 | 9.258 | 90.00 | 106.77 | 90.00 | -180779.528 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.774 | 8.746 | 9.858 | 90.00 | 110.27 | 90.00 | -1048.899 eV | 0.89% | 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.