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) | 15.319 | 7.051 | 21.468 | 90.00 | 106.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.141 | 6.991 | 21.214 | 90.00 | 104.56 | 90.00 | -1473.654 eV | 0.69% | Download CIF |
| MACE-OFF | P21/c (14) | 14.955 | 6.908 | 21.283 | 90.00 | 105.76 | 90.00 | -166407.379 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21/c (14) | 15.323 | 7.054 | 21.475 | 90.00 | 106.24 | 90.00 | -1465.019 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.704 | 6.979 | 20.891 | 90.00 | 98.63 | 90.00 | -1474.314 eV | 1.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.141 | 6.776 | 21.347 | 90.00 | 106.14 | 90.00 | -166407.365 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.613 | 6.888 | 21.522 | 90.00 | 106.87 | 90.00 | -1464.947 eV | 0.81% | 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.