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) | 12.408 | 12.184 | 8.673 | 90.00 | 91.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.322 | 11.871 | 8.646 | 90.00 | 94.11 | 90.00 | -848.457 eV | 0.79% | Download CIF |
| MACE-OFF | P21/c (14) | 12.241 | 12.071 | 8.646 | 90.00 | 91.86 | 90.00 | -117990.345 kJ/mol | 0.44% | Download CIF |
| UMA Best | P21/c (14) | 12.390 | 12.194 | 8.709 | 90.00 | 92.01 | 90.00 | -845.587 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.295 | 11.878 | 8.652 | 90.00 | 93.83 | 90.00 | -848.457 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.196 | 12.132 | 8.510 | 90.00 | 92.03 | 90.00 | -117990.391 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.457 | 12.261 | 8.637 | 90.00 | 91.54 | 90.00 | -845.475 eV | 0.28% | 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.