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) | 14.897 | 6.832 | 20.380 | 90.00 | 102.13 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 14.607 | 6.807 | 20.610 | 90.00 | 101.43 | 90.00 | -1419.781 eV | 0.64% | Download CIF |
| MACE-OFF | C2 (5) | 14.780 | 6.744 | 20.199 | 90.00 | 101.55 | 90.00 | -165775.267 kJ/mol | 0.55% | Download CIF |
| UMA Best | C2 (5) | 14.902 | 6.832 | 20.406 | 90.00 | 102.10 | 90.00 | -1416.678 eV | 0.03% | Download CIF |
| GAFF+MACE | C2 (5) | 14.578 | 6.830 | 20.645 | 90.00 | 100.96 | 90.00 | -1419.792 eV | 0.69% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 14.707 | 6.758 | 20.172 | 90.00 | 100.80 | 90.00 | -165775.260 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | C2 (5) | 14.841 | 6.812 | 20.656 | 90.00 | 100.77 | 90.00 | -1416.643 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.