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 | P212121 (19) | 5.554 | 13.640 | 16.190 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.405 | 13.369 | 15.975 | 90.00 | 90.00 | 90.00 | -842.887 eV | 1.00% | Download CIF |
| MACE-OFF | P212121 (19) | 5.452 | 13.394 | 15.549 | 90.00 | 90.00 | 90.00 | -101890.257 kJ/mol | 1.27% | Download CIF |
| UMA Best | P212121 (19) | 5.532 | 13.607 | 16.145 | 90.00 | 90.00 | 90.00 | -840.255 eV | 0.15% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.414 | 13.592 | 15.652 | 90.00 | 90.00 | 90.00 | -842.954 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.449 | 13.566 | 15.360 | 90.00 | 90.00 | 90.00 | -101890.212 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.542 | 13.890 | 15.782 | 90.00 | 90.00 | 90.00 | -840.153 eV | 0.76% | 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.