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) | 6.460 | 9.702 | 11.582 | 100.72 | 90.31 | 91.11 | - | - | Download CIF |
| MACE | P-1 (2) | 6.798 | 9.502 | 12.057 | 100.53 | 93.39 | 91.02 | -465.120 eV | 2.21% | Download CIF |
| MACE-OFF Best | P-1 (2) | 6.435 | 9.591 | 11.337 | 100.38 | 91.83 | 90.88 | -97490.805 kJ/mol | 0.80% | Download CIF |
| UMA | P-1 (2) | 6.617 | 9.939 | 11.860 | 100.94 | 90.22 | 91.12 | -464.640 eV | 1.24% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.854 | 9.428 | 12.119 | 102.35 | 94.03 | 90.34 | -465.126 eV | 2.82% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.427 | 9.736 | 11.140 | 99.87 | 91.19 | 90.46 | -97490.770 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.589 | 10.207 | 11.650 | 78.54 | 89.88 | 89.29 | -464.603 eV | 3.56% | 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.