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) | 7.859 | 16.238 | 7.123 | 90.00 | 91.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.513 | 15.446 | 7.329 | 90.00 | 90.08 | 90.00 | -604.681 eV | 2.16% | Download CIF |
| MACE-OFF | P21/c (14) | 7.577 | 15.836 | 7.062 | 90.00 | 92.17 | 90.00 | -72214.875 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 7.865 | 16.253 | 7.125 | 90.00 | 91.50 | 90.00 | -603.988 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.374 | 14.846 | 7.890 | 90.00 | 97.27 | 90.00 | -604.875 eV | 4.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.226 | 15.444 | 7.698 | 90.00 | 102.81 | 90.00 | -72214.640 kJ/mol | 4.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.672 | 15.795 | 7.852 | 90.00 | 99.73 | 90.00 | -603.549 eV | 3.32% | 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.