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) | 4.621 | 28.605 | 8.985 | 90.00 | 103.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.551 | 27.300 | 9.423 | 90.00 | 105.45 | 90.00 | -760.726 eV | 2.00% | Download CIF |
| MACE-OFF | P21/c (14) | 4.569 | 27.892 | 8.700 | 90.00 | 103.51 | 90.00 | -93020.201 kJ/mol | 1.13% | Download CIF |
| UMA Best | P21/c (14) | 4.622 | 28.629 | 8.987 | 90.00 | 103.52 | 90.00 | -758.249 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.547 | 26.767 | 9.518 | 90.00 | 105.34 | 90.00 | -760.776 eV | 2.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.596 | 28.102 | 8.521 | 90.00 | 102.46 | 90.00 | -93020.184 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.596 | 28.343 | 8.730 | 90.00 | 100.47 | 90.00 | -758.210 eV | 1.00% | 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.