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) | 16.650 | 9.870 | 14.430 | 90.00 | 107.37 | 90.00 | - | - | Download CIF |
| MACE Best | C2/c (15) | 16.650 | 9.870 | 14.430 | 90.00 | 107.37 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | C2/c (15) | 16.522 | 9.851 | 14.362 | 90.00 | 107.32 | 90.00 | -162670.806 kJ/mol | 0.24% | Download CIF |
| UMA | C2/c (15) | 16.519 | 9.862 | 14.887 | 90.00 | 103.85 | 90.00 | -1541.035 eV | 1.00% | Download CIF |
| GAFF+MACE | C2/c (15) | 16.650 | 9.870 | 14.430 | 90.00 | 107.37 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 16.590 | 9.696 | 14.579 | 90.00 | 107.78 | 90.00 | -162671.290 kJ/mol | 0.56% | Download CIF |
| GAFF+UMA | C2/c (15) | 16.761 | 9.348 | 15.212 | 90.00 | 104.02 | 90.00 | -1541.499 eV | 2.21% | 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.