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) | 5.790 | 18.827 | 10.160 | 90.00 | 100.96 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.688 | 18.408 | 10.141 | 90.00 | 101.22 | 90.00 | -729.037 eV | 0.72% | Download CIF |
| MACE-OFF | P21 (4) | 5.667 | 18.553 | 9.964 | 90.00 | 100.33 | 90.00 | -71067.143 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21 (4) | 5.793 | 18.839 | 10.164 | 90.00 | 100.97 | 90.00 | -726.277 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 5.518 | 18.351 | 10.479 | 90.00 | 103.87 | 90.00 | -729.019 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.604 | 18.403 | 10.123 | 90.00 | 101.82 | 90.00 | -71067.139 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P21 (4) | 5.695 | 18.686 | 10.465 | 90.00 | 103.31 | 90.00 | -726.199 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.