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) | 8.891 | 21.846 | 10.211 | 90.00 | 90.48 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.433 | 21.781 | 9.824 | 90.00 | 90.93 | 90.00 | -1274.841 eV | 1.58% | Download CIF |
| MACE-OFF | P21 (4) | 8.791 | 20.944 | 9.810 | 90.00 | 90.55 | 90.00 | -143208.986 kJ/mol | 1.54% | Download CIF |
| UMA Best | P21 (4) | 8.855 | 21.868 | 10.166 | 90.00 | 90.52 | 90.00 | -1266.553 eV | 0.16% | Download CIF |
| GAFF+MACE | P21 (4) | 8.463 | 21.780 | 9.706 | 90.00 | 90.88 | 90.00 | -1274.827 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.732 | 21.448 | 9.628 | 90.00 | 90.31 | 90.00 | -143208.917 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21 (4) | 8.750 | 22.053 | 9.819 | 90.00 | 90.12 | 90.00 | -1266.469 eV | 1.10% | 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.