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 (4) | 13.020 | 6.043 | 16.205 | 90.00 | 101.80 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 12.864 | 5.947 | 16.270 | 90.00 | 103.03 | 90.00 | -840.524 eV | 0.65% | Download CIF |
| MACE-OFF | P21 (4) | 12.784 | 5.755 | 16.316 | 90.00 | 101.07 | 90.00 | -94529.199 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21 (4) | 12.945 | 5.990 | 16.267 | 90.00 | 101.73 | 90.00 | -836.472 eV | 0.31% | Download CIF |
| GAFF+MACE | P21 (4) | 13.148 | 6.007 | 15.250 | 90.00 | 90.70 | 90.00 | -840.054 eV | 2.27% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 12.949 | 5.712 | 15.456 | 90.00 | 92.07 | 90.00 | -94528.998 kJ/mol | 2.67% | Download CIF |
| GAFF+UMA | P21 (4) | 13.302 | 5.951 | 15.305 | 90.00 | 91.50 | 90.00 | -836.077 eV | 2.50% | 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.