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) | 7.176 | 28.937 | 7.067 | 90.00 | 92.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.148 | 27.689 | 7.212 | 90.00 | 90.72 | 90.00 | -976.631 eV | 1.26% | Download CIF |
| MACE-OFF | P21/c (14) | 6.999 | 28.786 | 7.111 | 90.00 | 90.39 | 90.00 | -118059.333 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21/c (14) | 7.185 | 28.971 | 7.262 | 90.00 | 90.03 | 90.00 | -971.792 eV | 0.70% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.238 | 27.606 | 7.144 | 90.00 | 92.95 | 90.00 | -976.613 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.363 | 28.691 | 6.822 | 90.00 | 95.42 | 90.00 | -118059.152 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.438 | 29.045 | 7.038 | 90.00 | 96.29 | 90.00 | -971.588 eV | 1.12% | 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.