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) | 10.710 | 11.268 | 13.014 | 99.29 | 109.61 | 96.77 | - | - | Download CIF |
| MACE | P-1 (2) | 10.528 | 11.053 | 12.723 | 99.62 | 109.52 | 97.73 | -927.124 eV | 1.10% | Download CIF |
| MACE-OFF | P-1 (2) | 10.415 | 10.894 | 12.882 | 100.17 | 110.11 | 93.19 | -111893.927 kJ/mol | 1.64% | Download CIF |
| UMA Best | P-1 (2) | 10.711 | 11.260 | 13.031 | 99.31 | 109.61 | 96.69 | -924.384 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.377 | 11.430 | 12.988 | 100.02 | 112.10 | 98.41 | -926.965 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.670 | 11.044 | 13.201 | 73.20 | 67.33 | 83.75 | -111893.823 kJ/mol | 8.17% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.926 | 11.318 | 13.364 | 72.73 | 65.98 | 81.38 | -924.120 eV | 8.78% | 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.