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) | 6.361 | 7.462 | 6.788 | 90.00 | 107.37 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.871 | 8.085 | 6.712 | 90.00 | 104.24 | 90.00 | -212.134 eV | 3.15% | Download CIF |
| MACE-OFF | P21 (4) | 6.288 | 7.335 | 6.889 | 90.00 | 112.27 | 90.00 | -34727.327 kJ/mol | 1.17% | Download CIF |
| UMA Best | P21 (4) | 6.444 | 7.560 | 6.844 | 90.00 | 107.40 | 90.00 | -211.443 eV | 0.57% | Download CIF |
| GAFF+MACE | P21 (4) | 4.792 | 9.088 | 8.175 | 90.00 | 105.86 | 90.00 | -211.279 eV | 11.29% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.431 | 6.710 | 7.223 | 90.00 | 106.96 | 90.00 | -34727.229 kJ/mol | 2.97% | Download CIF |
| GAFF+UMA | P21 (4) | 6.517 | 7.771 | 7.815 | 90.00 | 112.49 | 90.00 | -210.291 eV | 4.09% | 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.