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) | 10.953 | 5.527 | 18.754 | 90.00 | 108.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.633 | 5.384 | 18.684 | 90.00 | 109.09 | 90.00 | -711.663 eV | 1.05% | Download CIF |
| MACE-OFF | P21/c (14) | 11.095 | 5.910 | 15.729 | 90.00 | 104.58 | 90.00 | -86988.082 kJ/mol | 4.40% | Download CIF |
| UMA Best | P21/c (14) | 10.957 | 5.531 | 18.766 | 90.00 | 108.27 | 90.00 | -708.876 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.166 | 4.916 | 19.624 | 90.00 | 112.36 | 90.00 | -711.730 eV | 3.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.591 | 5.437 | 17.498 | 90.00 | 105.32 | 90.00 | -86987.612 kJ/mol | 2.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.090 | 5.057 | 19.620 | 90.00 | 109.07 | 90.00 | -708.622 eV | 2.47% | 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.