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) | 9.619 | 10.072 | 12.444 | 90.00 | 106.88 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.450 | 9.548 | 12.404 | 90.00 | 109.65 | 90.00 | -786.669 eV | 1.47% | Download CIF |
| MACE-OFF | P21 (4) | 9.571 | 9.797 | 11.865 | 90.00 | 107.67 | 90.00 | -86808.394 kJ/mol | 1.39% | Download CIF |
| UMA Best | P21 (4) | 9.589 | 9.951 | 12.291 | 90.00 | 107.24 | 90.00 | -783.409 eV | 0.49% | Download CIF |
| GAFF+MACE | P21 (4) | 9.488 | 9.425 | 12.592 | 90.00 | 110.30 | 90.00 | -786.673 eV | 1.81% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.560 | 9.835 | 11.815 | 90.00 | 107.40 | 90.00 | -86808.384 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P21 (4) | 9.634 | 10.020 | 12.145 | 90.00 | 107.78 | 90.00 | -783.188 eV | 0.60% | 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.