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) | 7.476 | 25.742 | 8.628 | 90.00 | 123.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.407 | 25.525 | 8.564 | 90.00 | 124.83 | 90.00 | -913.052 eV | 0.52% | Download CIF |
| MACE-OFF | P21/c (14) | 7.182 | 25.242 | 8.287 | 90.00 | 122.92 | 90.00 | -97513.531 kJ/mol | 1.72% | Download CIF |
| UMA Best | P21/c (14) | 7.477 | 25.764 | 8.632 | 90.00 | 123.75 | 90.00 | -909.883 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.641 | 23.786 | 8.625 | 90.00 | 122.37 | 90.00 | -912.924 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.471 | 24.173 | 8.264 | 90.00 | 123.33 | 90.00 | -97513.560 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.716 | 24.181 | 8.574 | 90.00 | 123.48 | 90.00 | -909.854 eV | 1.68% | 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.