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) | 7.391 | 9.494 | 13.150 | 90.00 | 92.87 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.373 | 9.195 | 13.208 | 90.00 | 92.71 | 90.00 | -649.354 eV | 0.65% | Download CIF |
| MACE-OFF | P21 (4) | 7.283 | 9.411 | 12.971 | 90.00 | 93.81 | 90.00 | -71686.831 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21 (4) | 7.394 | 9.497 | 13.161 | 90.00 | 92.88 | 90.00 | -645.877 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 7.188 | 9.155 | 13.752 | 90.00 | 92.47 | 90.00 | -649.302 eV | 1.85% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.200 | 9.369 | 13.339 | 90.00 | 93.18 | 90.00 | -71686.715 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P21 (4) | 7.259 | 9.462 | 13.673 | 90.00 | 92.06 | 90.00 | -645.747 eV | 1.09% | 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.