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) | 6.375 | 19.557 | 9.892 | 90.00 | 109.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.873 | 19.431 | 9.395 | 90.00 | 102.60 | 90.00 | -811.893 eV | 2.86% | Download CIF |
| MACE-OFF | P21/c (14) | 6.242 | 19.088 | 9.689 | 90.00 | 108.19 | 90.00 | -101339.303 kJ/mol | 1.17% | Download CIF |
| UMA Best | P21/c (14) | 6.351 | 19.671 | 9.691 | 90.00 | 108.88 | 90.00 | -808.271 eV | 0.52% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.315 | 17.206 | 9.365 | 90.00 | 101.36 | 90.00 | -810.750 eV | 3.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.285 | 18.165 | 9.884 | 90.00 | 108.81 | 90.00 | -101339.037 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.407 | 18.910 | 9.969 | 90.00 | 108.79 | 90.00 | -807.623 eV | 0.79% | 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.