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 | P-1 (2) | 7.994 | 9.264 | 15.617 | 79.79 | 85.78 | 81.29 | - | - | Download CIF |
| MACE | P-1 (2) | 7.940 | 8.963 | 15.890 | 81.64 | 85.20 | 85.41 | -764.833 eV | 1.55% | Download CIF |
| MACE-OFF | P-1 (2) | 7.915 | 8.905 | 15.273 | 79.88 | 85.92 | 79.99 | -83918.933 kJ/mol | 1.32% | Download CIF |
| UMA Best | P-1 (2) | 7.996 | 9.240 | 15.622 | 79.99 | 85.92 | 81.48 | -762.758 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.891 | 8.969 | 15.893 | 83.19 | 84.98 | 88.38 | -764.724 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.670 | 9.022 | 15.446 | 79.78 | 86.40 | 83.86 | -83918.971 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.787 | 9.292 | 15.723 | 80.07 | 86.34 | 85.65 | -762.714 eV | 1.08% | 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.