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 | C2/c (15) | 24.182 | 7.175 | 16.807 | 90.00 | 132.55 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 22.797 | 7.507 | 16.734 | 90.00 | 130.52 | 90.00 | -1407.051 eV | 1.99% | Download CIF |
| MACE-OFF | C2/c (15) | 24.124 | 7.061 | 16.431 | 90.00 | 130.81 | 90.00 | -177420.650 kJ/mol | 0.84% | Download CIF |
| UMA Best | C2/c (15) | 24.191 | 7.177 | 16.817 | 90.00 | 132.54 | 90.00 | -1404.965 eV | 0.02% | Download CIF |
| GAFF+MACE | C2/c (15) | 22.861 | 7.414 | 16.977 | 90.00 | 130.46 | 90.00 | -1407.059 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 24.136 | 7.031 | 16.472 | 90.00 | 130.79 | 90.00 | -177420.652 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | C2/c (15) | 24.032 | 7.169 | 17.260 | 90.00 | 131.95 | 90.00 | -1404.783 eV | 0.62% | 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.