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) | 6.104 | 10.316 | 16.288 | 102.19 | 92.28 | 103.08 | - | - | Download CIF |
| MACE | P-1 (2) | 6.049 | 10.303 | 16.034 | 103.18 | 91.47 | 102.48 | -647.971 eV | 0.66% | Download CIF |
| MACE-OFF | P-1 (2) | 5.945 | 10.178 | 15.929 | 102.68 | 93.27 | 103.08 | -62686.484 kJ/mol | 1.16% | Download CIF |
| UMA Best | P-1 (2) | 6.105 | 10.317 | 16.291 | 102.20 | 92.29 | 103.07 | -645.037 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.050 | 10.380 | 15.868 | 77.78 | 89.91 | 76.56 | -647.954 eV | 5.62% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.974 | 10.169 | 15.820 | 101.29 | 91.49 | 105.60 | -62686.365 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.201 | 10.221 | 16.128 | 78.39 | 89.95 | 73.83 | -644.896 eV | 5.71% | 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.