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) | 12.151 | 8.180 | 16.524 | 90.00 | 118.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.981 | 7.645 | 16.812 | 90.00 | 118.84 | 90.00 | -976.601 eV | 1.69% | Download CIF |
| MACE-OFF | P21/c (14) | 11.967 | 7.967 | 16.239 | 90.00 | 118.53 | 90.00 | -86118.956 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 12.156 | 8.182 | 16.530 | 90.00 | 118.02 | 90.00 | -973.473 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.939 | 7.730 | 16.792 | 90.00 | 119.36 | 90.00 | -976.545 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.953 | 8.111 | 16.168 | 90.00 | 118.99 | 90.00 | -86118.916 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.065 | 8.301 | 16.308 | 90.00 | 118.24 | 90.00 | -973.370 eV | 0.60% | 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.