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) | 16.063 | 5.247 | 14.977 | 90.00 | 114.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.689 | 5.522 | 14.204 | 90.00 | 108.10 | 90.00 | -732.558 eV | 4.76% | Download CIF |
| MACE-OFF | P21/c (14) | 14.936 | 5.339 | 14.754 | 90.00 | 114.98 | 90.00 | -89258.122 kJ/mol | 1.79% | Download CIF |
| UMA Best | P21/c (14) | 16.063 | 5.247 | 14.987 | 90.00 | 114.11 | 90.00 | -728.751 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.908 | 5.487 | 14.300 | 90.00 | 109.75 | 90.00 | -732.553 eV | 4.16% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.128 | 5.296 | 14.798 | 90.00 | 115.42 | 90.00 | -89258.062 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.619 | 5.265 | 15.009 | 90.00 | 115.16 | 90.00 | -728.643 eV | 0.65% | 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.