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) | 11.276 | 12.301 | 16.564 | 90.39 | 94.56 | 105.30 | - | - | Download CIF |
| MACE Best | P-1 (2) | 11.274 | 12.308 | 16.574 | 90.46 | 94.47 | 105.25 | -1516.899 eV | 0.04% | Download CIF |
| MACE-OFF | P-1 (2) | 10.909 | 12.240 | 16.444 | 91.23 | 95.63 | 106.28 | -182479.056 kJ/mol | 1.01% | Download CIF |
| UMA | P-1 (2) | 11.283 | 12.319 | 16.581 | 90.40 | 94.57 | 105.33 | -1512.242 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.021 | 12.241 | 16.528 | 92.81 | 92.98 | 100.82 | -1516.939 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.607 | 12.393 | 16.283 | 94.85 | 94.77 | 104.28 | -182479.138 kJ/mol | 1.92% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.993 | 12.691 | 16.407 | 93.85 | 93.82 | 103.89 | -1512.142 eV | 1.62% | 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.