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) | 8.521 | 18.091 | 9.958 | 90.00 | 97.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.338 | 17.336 | 9.816 | 90.00 | 98.96 | 90.00 | -1022.392 eV | 1.38% | Download CIF |
| MACE-OFF | P21/c (14) | 8.366 | 18.039 | 9.808 | 90.00 | 96.55 | 90.00 | -106509.436 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21/c (14) | 8.527 | 18.139 | 9.960 | 90.00 | 97.70 | 90.00 | -1017.903 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.411 | 17.370 | 9.684 | 90.00 | 98.52 | 90.00 | -1022.362 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.392 | 17.950 | 9.677 | 90.00 | 96.42 | 90.00 | -106509.486 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.530 | 18.200 | 9.836 | 90.00 | 97.45 | 90.00 | -1017.920 eV | 0.37% | 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.