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) | 26.947 | 5.111 | 33.095 | 90.00 | 127.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 26.676 | 5.058 | 32.368 | 90.00 | 127.00 | 90.00 | -2385.213 eV | 0.79% | Download CIF |
| MACE-OFF | P21/c (14) | 26.755 | 5.012 | 32.999 | 90.00 | 127.77 | 90.00 | -261497.089 kJ/mol | 0.50% | Download CIF |
| UMA Best | P21/c (14) | 26.943 | 5.110 | 33.093 | 90.00 | 127.88 | 90.00 | -2376.336 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 27.300 | 4.729 | 32.463 | 90.00 | 125.79 | 90.00 | -2385.224 eV | 1.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 26.612 | 4.814 | 32.946 | 90.00 | 126.39 | 90.00 | -261497.314 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 26.773 | 5.092 | 32.861 | 90.00 | 127.78 | 90.00 | -2376.063 eV | 0.30% | 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.