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 (4) | 7.400 | 6.190 | 9.780 | 90.00 | 108.00 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.645 | 7.041 | 9.931 | 90.00 | 100.71 | 90.00 | -230.067 eV | 4.92% | Download CIF |
| MACE-OFF | P21 (4) | 7.360 | 6.024 | 9.586 | 90.00 | 108.78 | 90.00 | -48931.830 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21 (4) | 7.447 | 6.233 | 9.843 | 90.00 | 107.97 | 90.00 | -252.376 eV | 0.33% | Download CIF |
| GAFF+MACE | P21 (4) | 6.617 | 6.838 | 9.520 | 90.00 | 98.16 | 90.00 | -253.889 eV | 4.86% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.574 | 6.122 | 9.388 | 90.00 | 107.11 | 90.00 | -49005.916 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P21 (4) | 7.471 | 6.238 | 9.845 | 90.00 | 107.83 | 90.00 | -252.369 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.