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) | 10.249 | 7.621 | 13.525 | 90.00 | 90.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.878 | 7.257 | 13.485 | 90.00 | 91.17 | 90.00 | -699.756 eV | 1.54% | Download CIF |
| MACE-OFF | P21/c (14) | 9.800 | 7.468 | 13.197 | 90.00 | 91.52 | 90.00 | -85110.381 kJ/mol | 1.59% | Download CIF |
| UMA Best | P21/c (14) | 10.112 | 7.562 | 13.443 | 90.00 | 90.13 | 90.00 | -696.415 eV | 0.46% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.811 | 7.242 | 13.553 | 90.00 | 91.54 | 90.00 | -699.754 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.732 | 7.512 | 13.132 | 90.00 | 90.31 | 90.00 | -85110.288 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.020 | 7.619 | 13.423 | 90.00 | 90.62 | 90.00 | -696.207 eV | 0.54% | 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.