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) | 5.773 | 22.641 | 10.860 | 90.00 | 105.38 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.486 | 22.072 | 10.162 | 90.00 | 104.47 | 90.00 | -851.753 eV | 2.41% | Download CIF |
| MACE-OFF | P21 (4) | 5.592 | 22.633 | 10.587 | 90.00 | 105.04 | 90.00 | -111108.074 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21 (4) | 5.702 | 22.741 | 10.818 | 90.00 | 105.21 | 90.00 | -847.621 eV | 0.36% | Download CIF |
| GAFF+MACE | P21 (4) | 5.540 | 21.888 | 9.782 | 90.00 | 101.48 | 90.00 | -851.767 eV | 3.24% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.564 | 22.663 | 10.359 | 90.00 | 103.35 | 90.00 | -111108.050 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21 (4) | 5.642 | 22.791 | 10.513 | 90.00 | 104.29 | 90.00 | -847.726 eV | 1.12% | 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.