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) | 18.330 | 6.110 | 13.601 | 90.00 | 107.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.207 | 6.146 | 14.345 | 90.00 | 104.93 | 90.00 | -958.473 eV | 1.34% | Download CIF |
| MACE-OFF Best | P21/c (14) | 18.130 | 6.012 | 13.748 | 90.00 | 106.73 | 90.00 | -178873.543 kJ/mol | 0.69% | Download CIF |
| UMA | P21/c (14) | 18.623 | 6.206 | 13.831 | 90.00 | 107.18 | 90.00 | -954.978 eV | 0.82% | Download CIF |
| GAFF+MACE | P21/c (14) | 20.204 | 5.265 | 14.756 | 90.00 | 107.54 | 90.00 | -955.171 eV | 5.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 20.695 | 5.169 | 13.754 | 90.00 | 108.42 | 90.00 | -178871.417 kJ/mol | 5.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 22.165 | 5.315 | 14.207 | 90.00 | 108.28 | 90.00 | -952.932 eV | 6.49% | 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.