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) | 11.393 | 15.427 | 7.661 | 90.00 | 106.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.197 | 15.148 | 7.428 | 90.00 | 106.35 | 90.00 | -826.905 eV | 1.11% | Download CIF |
| MACE-OFF | P21/c (14) | 10.887 | 15.242 | 7.541 | 90.00 | 104.73 | 90.00 | -105328.234 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21/c (14) | 11.305 | 15.366 | 7.600 | 90.00 | 105.40 | 90.00 | -823.237 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.293 | 14.986 | 7.454 | 90.00 | 107.73 | 90.00 | -826.871 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.050 | 14.985 | 7.549 | 90.00 | 106.56 | 90.00 | -105328.171 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.439 | 14.936 | 7.662 | 90.00 | 109.26 | 90.00 | -823.071 eV | 0.88% | 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.