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) | 11.080 | 13.802 | 18.415 | 90.00 | 103.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.805 | 13.632 | 17.940 | 90.00 | 102.38 | 90.00 | -1773.537 eV | 1.15% | Download CIF |
| MACE-OFF | P21/c (14) | 10.924 | 13.542 | 18.090 | 90.00 | 103.66 | 90.00 | -211600.564 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21/c (14) | 10.993 | 13.730 | 18.293 | 90.00 | 103.47 | 90.00 | -1767.784 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.689 | 13.798 | 17.936 | 90.00 | 103.69 | 90.00 | -1773.515 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.695 | 13.891 | 17.914 | 90.00 | 102.43 | 90.00 | -211600.398 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.772 | 13.963 | 18.106 | 90.00 | 102.25 | 90.00 | -1767.748 eV | 1.05% | 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.