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) | 8.941 | 7.434 | 10.686 | 90.00 | 101.27 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.872 | 6.988 | 10.353 | 90.00 | 101.23 | 90.00 | -442.669 eV | 1.65% | Download CIF |
| MACE-OFF | P21 (4) | 8.917 | 7.388 | 10.636 | 90.00 | 101.37 | 90.00 | -69839.999 kJ/mol | 0.24% | Download CIF |
| UMA Best | P21 (4) | 8.953 | 7.446 | 10.705 | 90.00 | 101.25 | 90.00 | -441.247 eV | 0.08% | Download CIF |
| GAFF+MACE | P21 (4) | 8.998 | 6.872 | 10.437 | 90.00 | 101.59 | 90.00 | -442.674 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.929 | 7.228 | 10.805 | 90.00 | 102.41 | 90.00 | -69839.996 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | P21 (4) | 8.980 | 7.325 | 11.113 | 90.00 | 103.51 | 90.00 | -441.201 eV | 1.19% | 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.