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) | 5.883 | 17.923 | 10.660 | 90.00 | 91.55 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.823 | 17.780 | 10.492 | 90.00 | 91.87 | 90.00 | -739.836 eV | 0.59% | Download CIF |
| MACE-OFF | P21 (4) | 5.746 | 16.839 | 10.630 | 90.00 | 93.28 | 90.00 | -78242.633 kJ/mol | 1.60% | Download CIF |
| UMA Best | P21 (4) | 5.834 | 17.744 | 10.603 | 90.00 | 91.97 | 90.00 | -737.117 eV | 0.43% | Download CIF |
| GAFF+MACE | P21 (4) | 5.815 | 17.653 | 10.436 | 90.00 | 92.81 | 90.00 | -739.814 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.751 | 16.857 | 10.592 | 90.00 | 93.50 | 90.00 | -78242.632 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P21 (4) | 5.817 | 17.465 | 10.600 | 90.00 | 92.93 | 90.00 | -737.125 eV | 0.83% | 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.