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) | 8.489 | 6.033 | 14.490 | 90.00 | 123.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.545 | 6.104 | 14.606 | 90.00 | 123.99 | 90.00 | -422.824 eV | 0.51% | Download CIF |
| MACE-OFF | P21/c (14) | 8.342 | 6.038 | 14.184 | 90.00 | 122.38 | 90.00 | -53605.520 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21/c (14) | 8.524 | 6.067 | 14.657 | 90.00 | 123.56 | 90.00 | -420.853 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.620 | 6.151 | 14.634 | 90.00 | 124.71 | 90.00 | -422.831 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.042 | 6.145 | 14.120 | 90.00 | 120.73 | 90.00 | -53605.533 kJ/mol | 1.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.307 | 6.070 | 15.138 | 90.00 | 122.71 | 90.00 | -420.854 eV | 1.25% | 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.