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) | 7.276 | 7.631 | 14.661 | 90.00 | 95.22 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.206 | 7.561 | 14.552 | 90.00 | 95.26 | 90.00 | -559.925 eV | 0.44% | Download CIF |
| MACE-OFF | P21 (4) | 7.048 | 7.494 | 13.982 | 90.00 | 93.80 | 90.00 | -60359.051 kJ/mol | 1.73% | Download CIF |
| UMA Best | P21 (4) | 7.212 | 7.578 | 14.546 | 90.00 | 95.01 | 90.00 | -557.465 eV | 0.41% | Download CIF |
| GAFF+MACE | P21 (4) | 6.954 | 7.667 | 14.326 | 90.00 | 95.22 | 90.00 | -559.873 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.935 | 7.653 | 13.929 | 90.00 | 94.14 | 90.00 | -60359.064 kJ/mol | 1.76% | Download CIF |
| GAFF+UMA | P21 (4) | 7.017 | 7.754 | 14.427 | 90.00 | 94.85 | 90.00 | -557.440 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.