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) | 14.052 | 5.049 | 20.118 | 90.00 | 90.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.803 | 4.545 | 21.266 | 90.00 | 92.97 | 90.00 | -924.432 eV | 3.12% | Download CIF |
| MACE-OFF | P21/c (14) | 13.789 | 4.858 | 19.561 | 90.00 | 92.12 | 90.00 | -103825.207 kJ/mol | 1.53% | Download CIF |
| UMA Best | P21/c (14) | 14.058 | 5.047 | 20.122 | 90.00 | 90.53 | 90.00 | -921.336 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.953 | 4.675 | 20.633 | 90.00 | 95.03 | 90.00 | -924.426 eV | 2.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.816 | 4.832 | 19.718 | 90.00 | 93.26 | 90.00 | -103825.134 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.941 | 4.916 | 20.142 | 90.00 | 92.55 | 90.00 | -921.303 eV | 0.76% | 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.