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/c (14) | 3.892 | 20.483 | 11.258 | 90.00 | 92.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.874 | 19.424 | 11.080 | 90.00 | 94.02 | 90.00 | -603.182 eV | 1.32% | Download CIF |
| MACE-OFF | P21/c (14) | 3.895 | 20.207 | 10.924 | 90.00 | 93.82 | 90.00 | -80278.966 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21/c (14) | 4.019 | 20.539 | 11.359 | 90.00 | 91.93 | 90.00 | -601.079 eV | 0.82% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.061 | 19.505 | 10.508 | 90.00 | 96.38 | 90.00 | -603.191 eV | 2.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.066 | 20.193 | 10.484 | 90.00 | 94.90 | 90.00 | -80278.903 kJ/mol | 2.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.243 | 20.553 | 10.846 | 90.00 | 93.83 | 90.00 | -601.025 eV | 2.27% | 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.