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 | P-1 (2) | 6.736 | 8.949 | 13.635 | 105.54 | 97.49 | 105.40 | - | - | Download CIF |
| MACE | P-1 (2) | 6.591 | 8.822 | 13.382 | 103.58 | 100.06 | 105.89 | -519.160 eV | 1.37% | Download CIF |
| MACE-OFF | P-1 (2) | 6.645 | 8.619 | 13.413 | 105.54 | 98.06 | 105.03 | -53053.210 kJ/mol | 1.20% | Download CIF |
| UMA Best | P-1 (2) | 6.729 | 8.937 | 13.631 | 105.54 | 97.58 | 105.37 | -517.213 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.604 | 8.986 | 12.973 | 105.08 | 101.05 | 103.93 | -519.098 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.638 | 8.774 | 12.671 | 104.79 | 100.29 | 103.25 | -53053.202 kJ/mol | 2.27% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.650 | 9.023 | 13.020 | 103.75 | 100.32 | 102.99 | -517.131 eV | 1.75% | 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.