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) | 4.366 | 13.148 | 19.128 | 90.00 | 100.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.298 | 12.240 | 19.365 | 90.00 | 101.55 | 90.00 | -721.250 eV | 1.74% | Download CIF |
| MACE-OFF | P21/c (14) | 4.271 | 12.708 | 18.543 | 90.00 | 97.87 | 90.00 | -82945.748 kJ/mol | 1.65% | Download CIF |
| UMA Best | P21/c (14) | 4.368 | 13.155 | 19.137 | 90.00 | 100.13 | 90.00 | -717.903 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.270 | 12.106 | 19.806 | 90.00 | 102.34 | 90.00 | -721.276 eV | 2.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.428 | 12.646 | 17.963 | 90.00 | 97.14 | 90.00 | -82945.751 kJ/mol | 2.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.564 | 13.198 | 17.600 | 90.00 | 97.42 | 90.00 | -717.824 eV | 2.41% | 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.