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) | 7.856 | 17.158 | 10.727 | 90.00 | 98.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.583 | 16.654 | 10.252 | 90.00 | 99.92 | 90.00 | -964.870 eV | 1.96% | Download CIF |
| MACE-OFF | P21/c (14) | 8.105 | 15.748 | 10.120 | 90.00 | 122.89 | 90.00 | -113247.147 kJ/mol | 5.12% | Download CIF |
| UMA Best | P21/c (14) | 7.826 | 17.092 | 10.598 | 90.00 | 98.46 | 90.00 | -959.076 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.626 | 16.500 | 10.443 | 90.00 | 100.27 | 90.00 | -964.848 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.676 | 17.033 | 10.232 | 90.00 | 98.83 | 90.00 | -114317.177 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.805 | 17.019 | 10.600 | 90.00 | 98.37 | 90.00 | -959.093 eV | 0.45% | 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.