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) | 14.140 | 7.351 | 15.864 | 90.00 | 108.12 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 14.029 | 7.320 | 15.780 | 90.00 | 108.15 | 90.00 | -988.993 eV | 0.29% | Download CIF |
| MACE-OFF | P21 (4) | 13.872 | 6.810 | 15.592 | 90.00 | 104.31 | 90.00 | -113885.604 kJ/mol | 2.18% | Download CIF |
| UMA Best | P21 (4) | 14.145 | 7.352 | 15.855 | 90.00 | 108.08 | 90.00 | -984.643 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 13.794 | 7.637 | 15.646 | 90.00 | 112.53 | 90.00 | -988.663 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 13.548 | 7.335 | 15.323 | 90.00 | 109.49 | 90.00 | -113884.906 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21 (4) | 13.736 | 7.650 | 15.633 | 90.00 | 111.31 | 90.00 | -984.075 eV | 1.69% | 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.