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) | 9.184 | 6.917 | 23.723 | 90.00 | 105.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.236 | 6.444 | 22.789 | 90.00 | 106.48 | 90.00 | -924.913 eV | 1.95% | Download CIF |
| MACE-OFF | P21/c (14) | 8.948 | 6.768 | 23.330 | 90.00 | 105.66 | 90.00 | -138087.542 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 9.150 | 6.918 | 23.619 | 90.00 | 105.72 | 90.00 | -916.447 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.233 | 6.438 | 22.810 | 90.00 | 106.50 | 90.00 | -924.912 eV | 1.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.826 | 6.758 | 23.435 | 90.00 | 106.24 | 90.00 | -138087.527 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.027 | 6.965 | 23.610 | 90.00 | 105.87 | 90.00 | -916.434 eV | 0.48% | 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.