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) | 10.852 | 10.643 | 25.700 | 90.00 | 100.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.916 | 9.914 | 26.133 | 90.00 | 99.44 | 90.00 | -1919.584 eV | 1.62% | Download CIF |
| MACE-OFF | P21/c (14) | 10.583 | 10.318 | 25.524 | 90.00 | 99.92 | 90.00 | -194354.430 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21/c (14) | 10.812 | 10.578 | 25.765 | 90.00 | 100.16 | 90.00 | -1909.360 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.966 | 9.470 | 28.705 | 90.00 | 100.95 | 90.00 | -1918.897 eV | 4.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.817 | 9.561 | 27.946 | 90.00 | 100.40 | 90.00 | -194354.101 kJ/mol | 3.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.067 | 9.608 | 28.382 | 90.00 | 100.72 | 90.00 | -1908.729 eV | 3.71% | 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.