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) | 9.238 | 28.240 | 9.783 | 90.00 | 94.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.286 | 27.217 | 9.643 | 90.00 | 91.14 | 90.00 | -1642.737 eV | 1.22% | Download CIF |
| MACE-OFF | P21/c (14) | 9.098 | 28.046 | 9.583 | 90.00 | 94.23 | 90.00 | -174516.214 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21/c (14) | 9.242 | 28.256 | 9.781 | 90.00 | 94.21 | 90.00 | -1637.792 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.951 | 28.131 | 9.902 | 90.00 | 90.61 | 90.00 | -1642.682 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.828 | 27.155 | 10.000 | 90.00 | 95.23 | 90.00 | -174516.446 kJ/mol | 1.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.103 | 28.150 | 9.824 | 90.00 | 94.11 | 90.00 | -1637.793 eV | 0.38% | 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.