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) | 9.977 | 5.144 | 11.009 | 90.00 | 109.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.098 | 4.885 | 11.574 | 90.00 | 113.47 | 90.00 | -311.272 eV | 2.24% | Download CIF |
| MACE-OFF | P21/c (14) | 9.050 | 5.550 | 10.610 | 90.00 | 108.51 | 90.00 | -60457.803 kJ/mol | 3.59% | Download CIF |
| UMA Best | P21/c (14) | 10.113 | 5.203 | 11.197 | 90.00 | 109.62 | 90.00 | -309.834 eV | 0.72% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.792 | 3.652 | 9.212 | 90.00 | 100.91 | 90.00 | -311.862 eV | 19.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.910 | 3.934 | 10.815 | 90.00 | 111.24 | 90.00 | -60457.796 kJ/mol | 9.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.286 | 3.956 | 11.398 | 90.00 | 114.68 | 90.00 | -309.818 eV | 10.42% | 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.