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) | 16.767 | 5.605 | 17.336 | 90.00 | 95.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.965 | 5.623 | 17.287 | 90.00 | 98.25 | 90.00 | -1112.596 eV | 0.54% | Download CIF |
| MACE-OFF | P21/c (14) | 16.982 | 5.239 | 17.246 | 90.00 | 97.95 | 90.00 | -126494.356 kJ/mol | 1.60% | Download CIF |
| UMA Best | P21/c (14) | 16.779 | 5.609 | 17.347 | 90.00 | 95.62 | 90.00 | -1111.547 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.081 | 5.729 | 17.033 | 90.00 | 97.28 | 90.00 | -1112.209 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.546 | 5.760 | 16.280 | 90.00 | 93.75 | 90.00 | -126494.107 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.794 | 5.843 | 16.952 | 90.00 | 95.30 | 90.00 | -1111.290 eV | 1.14% | 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.