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 | P21/c (14) | 8.518 | 10.065 | 15.294 | 90.00 | 106.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.798 | 9.392 | 15.468 | 90.00 | 107.48 | 90.00 | -845.042 eV | 1.93% | Download CIF |
| MACE-OFF | P21/c (14) | 8.104 | 10.038 | 14.948 | 90.00 | 106.32 | 90.00 | -107210.217 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21/c (14) | 8.519 | 9.895 | 15.368 | 90.00 | 106.51 | 90.00 | -840.534 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.948 | 9.274 | 15.594 | 90.00 | 108.90 | 90.00 | -845.033 eV | 2.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.071 | 10.036 | 14.999 | 90.00 | 105.88 | 90.00 | -107210.214 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.732 | 9.675 | 15.770 | 90.00 | 108.10 | 90.00 | -840.407 eV | 1.72% | 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.