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) | 6.030 | 19.877 | 11.574 | 90.00 | 94.48 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.964 | 19.849 | 11.272 | 90.00 | 94.33 | 90.00 | -970.296 eV | 0.65% | Download CIF |
| MACE-OFF | P21 (4) | 5.922 | 19.602 | 11.366 | 90.00 | 94.18 | 90.00 | -93244.462 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21 (4) | 6.027 | 19.878 | 11.565 | 90.00 | 94.49 | 90.00 | -965.651 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 5.871 | 20.123 | 11.269 | 90.00 | 92.84 | 90.00 | -970.275 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.898 | 19.919 | 11.380 | 90.00 | 92.96 | 90.00 | -93244.421 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P21 (4) | 5.932 | 20.121 | 11.507 | 90.00 | 92.93 | 90.00 | -965.589 eV | 0.72% | 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.