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 | Pccn (56) | 15.328 | 31.544 | 8.053 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 15.160 | 31.065 | 7.698 | 90.00 | 90.00 | 90.00 | -2673.797 eV | 1.17% | Download CIF |
| MACE-OFF | Pccn (56) | 15.262 | 31.605 | 7.760 | 90.00 | 90.00 | 90.00 | -298785.096 kJ/mol | 0.71% | Download CIF |
| UMA Best | Pccn (56) | 15.331 | 31.553 | 8.054 | 90.00 | 90.00 | 90.00 | -2663.865 eV | 0.01% | Download CIF |
| GAFF+MACE | Pccn (56) | 14.993 | 31.338 | 7.648 | 90.00 | 90.00 | 90.00 | -2673.932 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | Pccn (56) | 14.975 | 30.922 | 7.988 | 90.00 | 90.00 | 90.00 | -298784.576 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | Pccn (56) | 14.791 | 32.260 | 8.161 | 90.00 | 90.00 | 90.00 | -2663.519 eV | 1.19% | 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.