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) | 10.269 | 18.703 | 21.963 | 90.00 | 105.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.061 | 18.543 | 21.272 | 90.00 | 104.79 | 90.00 | -2727.504 eV | 1.06% | Download CIF |
| MACE-OFF | P21/c (14) | 10.146 | 18.465 | 21.529 | 90.00 | 105.97 | 90.00 | -259146.436 kJ/mol | 0.79% | Download CIF |
| UMA Best | P21/c (14) | 10.233 | 18.642 | 21.810 | 90.00 | 105.57 | 90.00 | -2720.806 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.109 | 18.615 | 21.415 | 90.00 | 105.19 | 90.00 | -2727.287 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.103 | 18.375 | 21.404 | 90.00 | 105.89 | 90.00 | -259146.574 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.201 | 18.539 | 21.699 | 90.00 | 105.55 | 90.00 | -2720.822 eV | 0.47% | 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.