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 (4) | 10.577 | 8.021 | 12.068 | 90.00 | 111.70 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.571 | 7.952 | 11.233 | 90.00 | 107.96 | 90.00 | -648.453 eV | 1.65% | Download CIF |
| MACE-OFF | P21 (4) | 10.359 | 7.864 | 12.077 | 90.00 | 111.37 | 90.00 | -68728.030 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21 (4) | 10.582 | 8.024 | 12.078 | 90.00 | 111.69 | 90.00 | -645.796 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 10.500 | 8.006 | 11.181 | 90.00 | 107.21 | 90.00 | -648.457 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.392 | 7.968 | 11.509 | 90.00 | 108.35 | 90.00 | -68727.978 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P21 (4) | 10.474 | 8.192 | 11.602 | 90.00 | 108.38 | 90.00 | -645.765 eV | 1.47% | 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.