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) | 7.381 | 13.547 | 23.923 | 90.00 | 107.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.302 | 13.480 | 23.671 | 90.00 | 106.78 | 90.00 | -1544.197 eV | 0.47% | Download CIF |
| MACE-OFF | P21/c (14) | 7.387 | 13.213 | 23.616 | 90.00 | 106.70 | 90.00 | -162493.151 kJ/mol | 0.68% | Download CIF |
| UMA Best | P21/c (14) | 7.382 | 13.552 | 23.933 | 90.00 | 107.14 | 90.00 | -1538.366 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.283 | 13.411 | 23.832 | 90.00 | 105.88 | 90.00 | -1544.181 eV | 0.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.320 | 13.320 | 23.614 | 90.00 | 103.86 | 90.00 | -162493.051 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.355 | 13.582 | 23.843 | 90.00 | 104.30 | 90.00 | -1538.188 eV | 0.42% | 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.