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 | P-1 (2) | 7.750 | 7.970 | 12.448 | 74.25 | 72.21 | 73.14 | - | - | Download CIF |
| MACE | P-1 (2) | 7.563 | 7.795 | 12.937 | 105.87 | 94.89 | 109.64 | -480.094 eV | 9.83% | Download CIF |
| MACE-OFF | P-1 (2) | 7.642 | 7.879 | 12.296 | 74.59 | 72.38 | 73.23 | -57811.370 kJ/mol | 0.68% | Download CIF |
| UMA Best | P-1 (2) | 7.759 | 7.978 | 12.461 | 74.31 | 72.22 | 73.22 | -478.614 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.447 | 7.859 | 12.498 | 75.50 | 77.22 | 78.51 | -480.061 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.579 | 8.661 | 10.531 | 83.77 | 78.31 | 83.73 | -57811.377 kJ/mol | 6.80% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.681 | 9.002 | 10.674 | 82.70 | 80.42 | 84.00 | -478.531 eV | 7.23% | 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.