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) | 6.431 | 11.544 | 20.351 | 90.00 | 108.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.360 | 10.894 | 19.289 | 90.00 | 102.42 | 90.00 | -1032.331 eV | 2.54% | Download CIF |
| MACE-OFF | P21/c (14) | 6.083 | 11.346 | 19.455 | 90.00 | 106.81 | 90.00 | -104367.107 kJ/mol | 2.06% | Download CIF |
| UMA Best | P21/c (14) | 6.371 | 11.371 | 20.168 | 90.00 | 108.18 | 90.00 | -1024.052 eV | 0.57% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.374 | 10.883 | 19.325 | 90.00 | 102.98 | 90.00 | -1032.330 eV | 2.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.082 | 11.314 | 19.538 | 90.00 | 106.95 | 90.00 | -104367.112 kJ/mol | 2.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.333 | 11.475 | 20.058 | 90.00 | 107.58 | 90.00 | -1024.103 eV | 0.66% | 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.