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) | 6.746 | 9.036 | 9.395 | 81.00 | 85.10 | 88.70 | - | - | Download CIF |
| MACE | P-1 (2) | 6.437 | 9.114 | 9.491 | 79.37 | 88.58 | 88.91 | -387.365 eV | 1.57% | Download CIF |
| MACE-OFF | P-1 (2) | 6.582 | 9.008 | 9.397 | 80.34 | 84.88 | 87.95 | -54631.500 kJ/mol | 0.61% | Download CIF |
| UMA Best | P-1 (2) | 6.818 | 9.100 | 9.450 | 80.89 | 85.15 | 88.78 | -385.139 eV | 0.41% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.430 | 9.048 | 9.507 | 99.99 | 90.07 | 91.34 | -387.372 eV | 3.46% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.493 | 9.201 | 9.234 | 100.43 | 91.26 | 94.54 | -54631.459 kJ/mol | 4.13% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.735 | 9.285 | 9.387 | 99.46 | 95.01 | 90.65 | -385.046 eV | 3.31% | 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.