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) | 10.820 | 3.936 | 40.420 | 90.00 | 97.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.551 | 3.864 | 40.513 | 90.00 | 98.34 | 90.00 | -1165.778 eV | 0.82% | Download CIF |
| MACE-OFF | P21/c (14) | 10.565 | 3.891 | 39.846 | 90.00 | 97.76 | 90.00 | -126987.639 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21/c (14) | 10.783 | 3.886 | 40.409 | 90.00 | 97.98 | 90.00 | -1159.848 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.522 | 3.897 | 40.196 | 90.00 | 99.01 | 90.00 | -1165.789 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.332 | 4.022 | 38.994 | 90.00 | 97.58 | 90.00 | -126987.712 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.603 | 4.000 | 39.676 | 90.00 | 98.08 | 90.00 | -1159.748 eV | 0.95% | 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.