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 | P-1 (2) | 10.381 | 11.998 | 18.737 | 82.48 | 80.81 | 75.20 | - | - | Download CIF |
| MACE | P-1 (2) | 10.147 | 11.807 | 18.407 | 82.79 | 81.61 | 75.36 | -1434.490 eV | 1.05% | Download CIF |
| MACE-OFF | P-1 (2) | 10.075 | 11.717 | 18.126 | 82.72 | 81.39 | 75.45 | -150038.946 kJ/mol | 1.52% | Download CIF |
| UMA Best | P-1 (2) | 10.252 | 11.985 | 18.539 | 82.93 | 81.29 | 75.43 | -1429.050 eV | 0.51% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.988 | 11.440 | 18.658 | 81.26 | 84.36 | 80.54 | -1434.232 eV | 2.41% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.970 | 11.274 | 19.137 | 79.60 | 83.40 | 79.79 | -150038.902 kJ/mol | 2.95% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.232 | 11.853 | 18.529 | 82.57 | 82.53 | 76.66 | -1429.029 eV | 0.93% | 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.