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 | C2/c (15) | 18.236 | 7.783 | 10.908 | 90.00 | 115.09 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 18.131 | 7.434 | 10.322 | 90.00 | 112.79 | 90.00 | -896.134 eV | 1.95% | Download CIF |
| MACE-OFF | C2/c (15) | 18.534 | 7.529 | 10.560 | 90.00 | 114.72 | 90.00 | -119964.027 kJ/mol | 1.38% | Download CIF |
| UMA Best | C2/c (15) | 18.247 | 7.783 | 10.916 | 90.00 | 115.08 | 90.00 | -891.766 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.381 | 9.722 | 10.346 | 69.01 | 89.42 | 68.44 | -448.065 eV | 21.25% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.570 | 9.634 | 10.779 | 65.58 | 89.31 | 71.41 | -59981.992 kJ/mol | 20.28% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.611 | 9.390 | 11.022 | 65.96 | 88.82 | 72.34 | -445.863 eV | 19.62% | 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.