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 | P-1 (2) | 8.040 | 10.017 | 10.141 | 94.39 | 100.68 | 92.45 | - | - | Download CIF |
| MACE | P-1 (2) | 8.353 | 9.794 | 9.930 | 92.46 | 101.44 | 95.62 | -538.985 eV | 1.91% | Download CIF |
| MACE-OFF | P-1 (2) | 8.665 | 8.932 | 10.174 | 97.93 | 94.39 | 111.12 | -61583.732 kJ/mol | 5.79% | Download CIF |
| UMA Best | P-1 (2) | 8.039 | 10.018 | 10.142 | 94.37 | 100.68 | 92.45 | -538.815 eV | 0.00% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.456 | 9.817 | 9.883 | 93.37 | 101.64 | 98.05 | -539.059 eV | 2.32% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.929 | 9.786 | 10.144 | 94.09 | 100.54 | 91.33 | -62017.994 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.032 | 10.016 | 10.147 | 94.28 | 100.50 | 92.46 | -538.790 eV | 0.06% | 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.