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) | 6.096 | 10.303 | 16.278 | 102.16 | 92.36 | 103.01 | - | - | Download CIF |
| MACE | P-1 (2) | 6.045 | 10.300 | 16.033 | 103.16 | 91.52 | 102.43 | -647.971 eV | 0.62% | Download CIF |
| MACE-OFF | P-1 (2) | 5.944 | 10.179 | 15.933 | 102.66 | 93.30 | 103.03 | -62686.483 kJ/mol | 1.11% | Download CIF |
| UMA Best | P-1 (2) | 6.097 | 10.306 | 16.281 | 102.17 | 92.37 | 103.00 | -645.037 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.050 | 10.381 | 15.868 | 77.77 | 89.91 | 76.56 | -647.954 eV | 5.60% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.974 | 10.169 | 15.819 | 101.30 | 91.49 | 105.60 | -62686.365 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.187 | 10.212 | 16.146 | 101.53 | 90.11 | 105.86 | -644.910 eV | 1.06% | 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.