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 | C2/c (15) | 32.632 | 12.332 | 20.525 | 90.00 | 108.49 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 32.289 | 12.030 | 20.706 | 90.00 | 109.83 | 90.00 | -5039.877 eV | 0.85% | Download CIF |
| MACE-OFF | C2/c (15) | 32.519 | 12.127 | 20.427 | 90.00 | 108.66 | 90.00 | -580557.159 kJ/mol | 0.43% | Download CIF |
| UMA Best | C2/c (15) | 32.663 | 12.300 | 20.593 | 90.00 | 108.67 | 90.00 | -5024.575 eV | 0.13% | Download CIF |
| GAFF+MACE | C2/c (15) | 31.182 | 12.004 | 20.790 | 90.00 | 107.75 | 90.00 | -5040.512 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 31.934 | 12.099 | 20.010 | 90.00 | 108.98 | 90.00 | -580556.490 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | C2/c (15) | 32.246 | 12.337 | 20.241 | 90.00 | 108.79 | 90.00 | -5022.817 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.