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/c (15) | 15.619 | 9.130 | 9.680 | 90.00 | 122.59 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 16.189 | 9.565 | 9.392 | 90.00 | 124.26 | 90.00 | -670.246 eV | 2.05% | Download CIF |
| MACE-OFF | C2/c (15) | 15.210 | 8.800 | 9.547 | 90.00 | 122.11 | 90.00 | -158933.309 kJ/mol | 1.31% | Download CIF |
| UMA | C2/c (15) | 15.866 | 9.217 | 9.931 | 90.00 | 122.26 | 90.00 | -667.229 eV | 0.89% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.403 | 9.403 | 9.403 | 60.80 | 60.80 | 60.80 | -335.121 eV | 18.74% | Download CIF |
| GAFF+MACE-OFF | R-3c (167) | 8.784 | 8.784 | 24.274 | 90.00 | 90.00 | 120.00 | -158933.310 kJ/mol | 38.85% | Download CIF |
| GAFF+UMA Best | C2/c (15) | 15.834 | 9.142 | 9.991 | 90.00 | 121.89 | 90.00 | -667.236 eV | 0.85% | 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.