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) | 3.982 | 10.588 | 9.752 | 90.00 | 91.44 | 90.00 | - | - | Download CIF |
| MACE Best | P21 (4) | 3.988 | 10.552 | 9.582 | 90.00 | 92.35 | 90.00 | -276.861 eV | 0.46% | Download CIF |
| MACE-OFF | P21 (4) | 3.825 | 10.053 | 9.763 | 90.00 | 91.14 | 90.00 | -31083.229 kJ/mol | 1.54% | Download CIF |
| UMA | P21 (4) | 3.930 | 10.425 | 9.565 | 90.00 | 90.96 | 90.00 | -275.626 eV | 0.84% | Download CIF |
| GAFF+MACE | P21 (4) | 4.239 | 10.001 | 9.868 | 90.00 | 102.40 | 90.00 | -276.715 eV | 3.21% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.656 | 8.599 | 9.960 | 90.00 | 103.51 | 90.00 | -31083.071 kJ/mol | 7.43% | Download CIF |
| GAFF+UMA | P21 (4) | 4.003 | 10.137 | 10.016 | 90.00 | 101.53 | 90.00 | -275.506 eV | 2.19% | 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.