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) | 19.818 | 6.676 | 20.035 | 90.00 | 109.04 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 20.127 | 6.938 | 18.584 | 90.00 | 110.54 | 90.00 | -1657.512 eV | 2.26% | Download CIF |
| MACE-OFF | C2/c (15) | 19.364 | 6.605 | 19.212 | 90.00 | 106.07 | 90.00 | -178470.525 kJ/mol | 1.52% | Download CIF |
| UMA Best | C2/c (15) | 19.826 | 6.679 | 20.037 | 90.00 | 109.03 | 90.00 | -1651.561 eV | 0.02% | Download CIF |
| GAFF+MACE | C2/c (15) | 20.891 | 6.505 | 19.070 | 90.00 | 113.03 | 90.00 | -1657.352 eV | 2.50% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 19.842 | 6.044 | 19.406 | 90.00 | 108.64 | 90.00 | -178471.551 kJ/mol | 2.16% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.098 | 6.361 | 20.064 | 90.00 | 110.35 | 90.00 | -1651.472 eV | 1.17% | 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.