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) | 9.128 | 7.449 | 13.863 | 90.00 | 107.15 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.944 | 7.265 | 13.374 | 90.00 | 105.34 | 90.00 | -593.241 eV | 1.50% | Download CIF |
| MACE-OFF | P21 (4) | 8.896 | 7.090 | 13.765 | 90.00 | 107.65 | 90.00 | -75114.973 kJ/mol | 1.39% | Download CIF |
| UMA Best | P21 (4) | 9.113 | 7.423 | 13.864 | 90.00 | 107.24 | 90.00 | -592.925 eV | 0.10% | Download CIF |
| GAFF+MACE | P21 (4) | 8.911 | 7.150 | 13.443 | 90.00 | 104.58 | 90.00 | -593.229 eV | 1.81% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.869 | 7.009 | 14.041 | 90.00 | 108.36 | 90.00 | -75114.967 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P21 (4) | 9.000 | 7.278 | 14.225 | 90.00 | 108.27 | 90.00 | -592.865 eV | 1.16% | 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.