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) | 9.245 | 9.735 | 12.653 | 92.63 | 90.21 | 90.58 | - | - | Download CIF |
| MACE | P-1 (2) | 9.145 | 9.718 | 12.602 | 93.02 | 90.07 | 92.95 | -804.382 eV | 0.54% | Download CIF |
| MACE-OFF | P-1 (2) | 9.154 | 9.573 | 12.489 | 92.44 | 90.70 | 90.45 | -86555.726 kJ/mol | 0.73% | Download CIF |
| UMA Best | P-1 (2) | 9.251 | 9.740 | 12.660 | 92.62 | 90.21 | 90.56 | -801.493 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.288 | 9.824 | 12.428 | 86.69 | 87.89 | 84.78 | -804.388 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.359 | 9.435 | 12.272 | 87.90 | 89.52 | 89.53 | -86555.705 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.580 | 9.748 | 12.379 | 87.04 | 87.38 | 87.17 | -801.360 eV | 2.08% | 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.