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) | 4.210 | 6.963 | 14.202 | 90.00 | 92.36 | 90.00 | - | - | Download CIF |
| MACE Best | P21 (4) | 4.211 | 6.923 | 14.184 | 90.00 | 91.95 | 90.00 | -268.570 eV | 0.16% | Download CIF |
| MACE-OFF | P21 (4) | 4.130 | 6.905 | 14.110 | 90.00 | 93.75 | 90.00 | -40958.338 kJ/mol | 0.69% | Download CIF |
| UMA | P21 (4) | 4.245 | 6.988 | 14.269 | 90.00 | 91.55 | 90.00 | -268.577 eV | 0.35% | Download CIF |
| GAFF+MACE | P21 (4) | 4.106 | 6.887 | 14.599 | 90.00 | 90.44 | 90.00 | -268.568 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 3.799 | 7.002 | 14.997 | 90.00 | 91.71 | 90.00 | -40958.381 kJ/mol | 2.71% | Download CIF |
| GAFF+UMA | P21 (4) | 4.027 | 7.014 | 15.100 | 90.00 | 90.86 | 90.00 | -268.544 eV | 2.04% | 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.