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) | 10.991 | 9.056 | 14.371 | 90.00 | 127.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.084 | 9.430 | 14.091 | 90.00 | 128.52 | 90.00 | -725.271 eV | 1.29% | Download CIF |
| MACE-OFF | P21/c (14) | 10.831 | 8.928 | 14.409 | 90.00 | 127.34 | 90.00 | -114056.068 kJ/mol | 0.55% | Download CIF |
| UMA Best | P21/c (14) | 11.004 | 9.065 | 14.404 | 90.00 | 127.04 | 90.00 | -724.830 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.138 | 9.462 | 14.035 | 90.00 | 128.63 | 90.00 | -725.276 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.080 | 9.421 | 13.445 | 90.00 | 117.96 | 90.00 | -114056.050 kJ/mol | 3.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.914 | 9.137 | 14.322 | 90.00 | 125.42 | 90.00 | -724.830 eV | 0.47% | 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.