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) | 10.979 | 8.341 | 18.034 | 90.00 | 115.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.926 | 8.608 | 17.290 | 90.00 | 115.95 | 90.00 | -1016.421 eV | 1.33% | Download CIF |
| MACE-OFF | P21/c (14) | 10.824 | 8.025 | 17.903 | 90.00 | 117.25 | 90.00 | -110000.339 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 10.936 | 8.256 | 17.889 | 90.00 | 116.44 | 90.00 | -1013.475 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.167 | 9.192 | 18.748 | 90.00 | 122.07 | 90.00 | -1015.969 eV | 4.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.290 | 8.620 | 18.336 | 90.00 | 122.00 | 90.00 | -110000.264 kJ/mol | 2.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.372 | 8.990 | 18.559 | 90.00 | 121.63 | 90.00 | -1013.204 eV | 3.26% | 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.