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) | 14.879 | 9.772 | 9.608 | 90.00 | 98.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.921 | 9.787 | 9.586 | 90.00 | 98.38 | 90.00 | -959.488 eV | 0.13% | Download CIF |
| MACE-OFF | P21/c (14) | 14.482 | 9.770 | 9.411 | 90.00 | 100.35 | 90.00 | -93523.110 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21/c (14) | 14.884 | 9.778 | 9.613 | 90.00 | 98.64 | 90.00 | -956.097 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.063 | 9.641 | 9.719 | 90.00 | 97.19 | 90.00 | -959.287 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.519 | 9.685 | 9.593 | 90.00 | 99.85 | 90.00 | -93523.016 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.890 | 9.671 | 9.721 | 90.00 | 98.01 | 90.00 | -956.046 eV | 0.44% | 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.