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) | 4.205 | 6.895 | 14.200 | 90.00 | 92.68 | 90.00 | - | - | Download CIF |
| MACE Best | P21 (4) | 4.212 | 6.878 | 14.199 | 90.00 | 92.07 | 90.00 | -268.571 eV | 0.13% | Download CIF |
| MACE-OFF | P21 (4) | 4.139 | 6.894 | 14.102 | 90.00 | 93.79 | 90.00 | -40958.337 kJ/mol | 0.48% | Download CIF |
| UMA | P21 (4) | 4.251 | 6.964 | 14.283 | 90.00 | 91.58 | 90.00 | -268.577 eV | 0.55% | Download CIF |
| GAFF+MACE | P21 (4) | 4.106 | 6.886 | 14.602 | 90.00 | 90.46 | 90.00 | -268.568 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 3.799 | 7.001 | 15.000 | 90.00 | 91.74 | 90.00 | -40958.381 kJ/mol | 2.89% | Download CIF |
| GAFF+UMA | P21 (4) | 4.021 | 7.006 | 15.083 | 90.00 | 90.55 | 90.00 | -268.543 eV | 2.23% | 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.