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) | 19.938 | 6.146 | 13.487 | 90.00 | 102.35 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 19.356 | 6.282 | 13.081 | 90.00 | 102.84 | 90.00 | -1091.791 eV | 1.40% | Download CIF |
| MACE-OFF | C2 (5) | 19.699 | 6.057 | 13.141 | 90.00 | 102.60 | 90.00 | -108512.591 kJ/mol | 0.89% | Download CIF |
| UMA Best | C2 (5) | 19.946 | 6.147 | 13.492 | 90.00 | 102.36 | 90.00 | -1088.260 eV | 0.02% | Download CIF |
| GAFF+MACE | C2 (5) | 19.441 | 6.267 | 12.981 | 90.00 | 102.37 | 90.00 | -1091.202 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 19.579 | 6.139 | 13.130 | 90.00 | 102.17 | 90.00 | -108512.346 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | C2 (5) | 19.842 | 6.202 | 13.340 | 90.00 | 102.69 | 90.00 | -1088.058 eV | 0.44% | 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.