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 | P-1 (2) | 7.247 | 7.920 | 11.445 | 77.37 | 83.04 | 81.17 | - | - | Download CIF |
| MACE | P-1 (2) | 7.403 | 7.832 | 11.388 | 77.60 | 82.76 | 80.54 | -417.774 eV | 0.73% | Download CIF |
| MACE-OFF | P-1 (2) | 7.233 | 7.888 | 11.241 | 76.62 | 82.50 | 81.21 | -55819.751 kJ/mol | 0.52% | Download CIF |
| UMA Best | P-1 (2) | 7.257 | 7.931 | 11.465 | 77.36 | 83.04 | 81.14 | -417.427 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.455 | 7.982 | 10.782 | 75.87 | 79.25 | 77.24 | -418.570 eV | 2.43% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.060 | 7.692 | 11.657 | 75.19 | 84.17 | 84.59 | -55819.641 kJ/mol | 1.84% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.127 | 7.696 | 11.983 | 75.06 | 85.49 | 84.67 | -417.326 eV | 2.29% | 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.