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) | 11.657 | 7.737 | 11.101 | 90.00 | 90.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.062 | 7.177 | 11.111 | 90.00 | 91.90 | 90.00 | -694.708 eV | 2.23% | Download CIF |
| MACE-OFF | P21/c (14) | 11.836 | 6.919 | 12.276 | 90.00 | 92.02 | 90.00 | -81096.874 kJ/mol | 3.95% | Download CIF |
| UMA | P21/c (14) | 11.407 | 7.551 | 12.508 | 90.00 | 95.99 | 90.00 | -694.263 eV | 3.41% | Download CIF |
| GAFF+MACE Best | P21/c (14) | 11.578 | 7.644 | 10.973 | 90.00 | 90.12 | 90.00 | -695.107 eV | 0.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.605 | 7.823 | 11.387 | 90.00 | 90.25 | 90.00 | -81096.810 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.010 | 7.871 | 11.541 | 90.00 | 90.13 | 90.00 | -694.834 eV | 1.46% | 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.