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) | 3.963 | 10.564 | 9.724 | 90.00 | 91.28 | 90.00 | - | - | Download CIF |
| MACE Best | P21 (4) | 3.978 | 10.546 | 9.576 | 90.00 | 92.18 | 90.00 | -276.861 eV | 0.43% | Download CIF |
| MACE-OFF | P21 (4) | 3.823 | 10.068 | 9.755 | 90.00 | 90.98 | 90.00 | -31083.228 kJ/mol | 1.45% | Download CIF |
| UMA | P21 (4) | 3.921 | 10.434 | 9.570 | 90.00 | 90.96 | 90.00 | -275.619 eV | 0.68% | Download CIF |
| GAFF+MACE | P21 (4) | 4.241 | 10.001 | 9.861 | 90.00 | 102.32 | 90.00 | -276.715 eV | 3.31% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.657 | 8.600 | 9.956 | 90.00 | 103.52 | 90.00 | -31083.070 kJ/mol | 7.55% | Download CIF |
| GAFF+UMA | P21 (4) | 3.987 | 10.166 | 10.018 | 90.00 | 101.48 | 90.00 | -275.502 eV | 2.18% | 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.