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) | 6.173 | 11.584 | 12.464 | 76.12 | 86.96 | 83.79 | - | - | Download CIF |
| MACE | P-1 (2) | 6.175 | 11.578 | 12.477 | 76.16 | 86.95 | 83.77 | -604.084 eV | 0.04% | Download CIF |
| MACE-OFF | P-1 (2) | 5.986 | 11.358 | 12.218 | 76.28 | 86.36 | 84.26 | -45516.874 kJ/mol | 1.28% | Download CIF |
| UMA Best | P-1 (2) | 6.175 | 11.588 | 12.469 | 76.11 | 86.96 | 83.80 | -603.331 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.914 | 11.973 | 12.457 | 77.03 | 85.15 | 81.18 | -604.050 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.762 | 11.904 | 12.154 | 76.60 | 85.24 | 81.66 | -45516.817 kJ/mol | 2.39% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.865 | 12.047 | 12.405 | 76.62 | 85.79 | 81.71 | -603.246 eV | 1.93% | 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.