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 (5) | 21.447 | 6.408 | 12.069 | 90.00 | 113.46 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 19.767 | 6.325 | 12.048 | 90.00 | 111.85 | 90.00 | -999.121 eV | 1.70% | Download CIF |
| MACE-OFF | C2 (5) | 21.157 | 6.387 | 12.071 | 90.00 | 113.78 | 90.00 | -118465.940 kJ/mol | 0.31% | Download CIF |
| UMA Best | C2 (5) | 21.568 | 6.409 | 12.097 | 90.00 | 113.51 | 90.00 | -993.472 eV | 0.14% | Download CIF |
| GAFF+MACE | C2 (5) | 19.733 | 6.340 | 12.063 | 90.00 | 112.00 | 90.00 | -999.121 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 21.066 | 6.352 | 12.217 | 90.00 | 113.98 | 90.00 | -118465.940 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | C2 (5) | 21.623 | 6.405 | 12.174 | 90.00 | 113.85 | 90.00 | -993.421 eV | 0.33% | 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.