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) | 7.856 | 18.940 | 8.801 | 90.00 | 92.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.539 | 18.241 | 8.840 | 90.00 | 93.36 | 90.00 | -825.154 eV | 1.42% | Download CIF |
| MACE-OFF | P21/c (14) | 7.845 | 18.430 | 8.728 | 90.00 | 93.29 | 90.00 | -101733.917 kJ/mol | 0.67% | Download CIF |
| UMA Best | P21/c (14) | 7.821 | 18.689 | 8.758 | 90.00 | 93.37 | 90.00 | -822.536 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.546 | 18.114 | 8.989 | 90.00 | 93.93 | 90.00 | -825.018 eV | 1.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.632 | 17.843 | 8.990 | 90.00 | 94.47 | 90.00 | -101733.939 kJ/mol | 1.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.754 | 18.333 | 8.984 | 90.00 | 94.27 | 90.00 | -822.492 eV | 1.24% | 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.