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) | 12.453 | 5.736 | 12.590 | 90.00 | 116.08 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.943 | 5.780 | 12.644 | 90.00 | 113.28 | 90.00 | -552.157 eV | 1.14% | Download CIF |
| MACE-OFF | P21 (4) | 12.348 | 5.572 | 12.358 | 90.00 | 115.57 | 90.00 | -54242.703 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21 (4) | 12.465 | 5.740 | 12.600 | 90.00 | 116.08 | 90.00 | -550.407 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 11.765 | 5.818 | 12.591 | 90.00 | 112.01 | 90.00 | -552.161 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 12.126 | 5.617 | 12.323 | 90.00 | 115.09 | 90.00 | -54242.687 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21 (4) | 12.234 | 5.799 | 12.481 | 90.00 | 114.31 | 90.00 | -550.388 eV | 0.78% | 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.