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/c (14) | 7.417 | 16.971 | 25.100 | 90.00 | 96.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.339 | 16.328 | 24.938 | 90.00 | 94.44 | 90.00 | -1952.937 eV | 1.08% | Download CIF |
| MACE-OFF | P21/c (14) | 7.188 | 16.521 | 24.850 | 90.00 | 96.12 | 90.00 | -200408.885 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 7.418 | 16.974 | 25.107 | 90.00 | 96.25 | 90.00 | -1942.526 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.325 | 15.912 | 25.073 | 90.00 | 92.17 | 90.00 | -1953.193 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.226 | 16.648 | 24.706 | 90.00 | 99.98 | 90.00 | -200408.705 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.342 | 16.962 | 24.933 | 90.00 | 100.23 | 90.00 | -1942.377 eV | 0.66% | 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.