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) | 7.140 | 7.804 | 10.643 | 90.00 | 109.11 | 90.00 | - | - | Download CIF |
| MACE Best | P21 (4) | 7.135 | 7.793 | 10.707 | 90.00 | 109.32 | 90.00 | -342.017 eV | 0.16% | Download CIF |
| MACE-OFF | P21 (4) | 7.047 | 7.646 | 10.418 | 90.00 | 109.02 | 90.00 | -70286.064 kJ/mol | 0.92% | Download CIF |
| UMA | P21 (4) | 7.204 | 7.914 | 10.800 | 90.00 | 109.04 | 90.00 | -341.207 eV | 0.64% | Download CIF |
| GAFF+MACE | P21 (4) | 7.122 | 7.775 | 10.806 | 90.00 | 108.78 | 90.00 | -342.023 eV | 0.39% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.036 | 7.720 | 10.210 | 90.00 | 108.50 | 90.00 | -70286.064 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P21 (4) | 7.197 | 8.188 | 10.505 | 90.00 | 109.04 | 90.00 | -341.167 eV | 1.17% | 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.