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) | 6.179 | 19.097 | 14.011 | 90.00 | 106.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.109 | 18.407 | 13.963 | 90.00 | 109.11 | 90.00 | -1049.656 eV | 1.08% | Download CIF |
| MACE-OFF | P21/c (14) | 6.116 | 18.336 | 13.750 | 90.00 | 106.79 | 90.00 | -106500.915 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 6.181 | 19.102 | 14.012 | 90.00 | 106.62 | 90.00 | -1044.868 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.811 | 19.308 | 14.012 | 90.00 | 105.46 | 90.00 | -1049.361 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.860 | 18.766 | 14.016 | 90.00 | 105.36 | 90.00 | -106500.706 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.806 | 19.836 | 14.100 | 90.00 | 104.30 | 90.00 | -1044.619 eV | 1.97% | 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.