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) | 10.666 | 10.824 | 17.238 | 99.30 | 92.07 | 115.95 | - | - | Download CIF |
| MACE | P-1 (2) | 10.346 | 10.363 | 17.501 | 91.05 | 105.91 | 119.52 | -1160.533 eV | 3.84% | Download CIF |
| MACE-OFF | P-1 (2) | 10.601 | 10.631 | 16.870 | 92.01 | 100.55 | 115.64 | -141143.808 kJ/mol | 2.24% | Download CIF |
| UMA Best | P-1 (2) | 10.671 | 10.829 | 17.245 | 99.30 | 92.07 | 115.95 | -1155.019 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.346 | 10.365 | 17.503 | 91.04 | 105.93 | 119.53 | -1160.532 eV | 3.84% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.628 | 10.637 | 17.004 | 101.03 | 92.54 | 114.97 | -141143.704 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.726 | 10.848 | 17.375 | 100.16 | 92.53 | 115.16 | -1154.933 eV | 0.46% | 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.