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) | 7.444 | 9.546 | 13.801 | 90.00 | 97.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.571 | 8.707 | 14.303 | 90.00 | 91.41 | 90.00 | -673.331 eV | 4.58% | Download CIF |
| MACE-OFF | P21/c (14) | 7.596 | 8.009 | 11.925 | 90.00 | 97.27 | 90.00 | -73384.119 kJ/mol | 5.30% | Download CIF |
| UMA | P21/c (14) | 6.661 | 10.336 | 14.238 | 90.00 | 95.30 | 90.00 | -671.293 eV | 3.85% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.950 | 8.730 | 14.073 | 90.00 | 100.37 | 90.00 | -673.474 eV | 3.14% | Download CIF |
| GAFF+MACE-OFF Best | P21/c (14) | 6.975 | 9.727 | 14.143 | 90.00 | 95.50 | 90.00 | -74350.619 kJ/mol | 1.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.063 | 9.931 | 14.366 | 90.00 | 97.21 | 90.00 | -671.220 eV | 2.22% | 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.