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) | 13.952 | 25.608 | 12.944 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 13.920 | 24.797 | 12.831 | 90.00 | 90.00 | 90.00 | -2994.428 eV | 0.71% | Download CIF |
| MACE-OFF | Pccn (56) | 13.696 | 25.215 | 12.852 | 90.00 | 90.00 | 90.00 | -327656.286 kJ/mol | 0.68% | Download CIF |
| UMA Best | Pccn (56) | 13.953 | 25.612 | 12.946 | 90.00 | 90.00 | 90.00 | -2987.036 eV | 0.01% | Download CIF |
| GAFF+MACE | Pccn (56) | 13.990 | 25.179 | 12.721 | 90.00 | 90.00 | 90.00 | -2993.432 eV | 0.61% | Download CIF |
| GAFF+MACE-OFF | Pccn (56) | 13.647 | 25.264 | 12.799 | 90.00 | 90.00 | 90.00 | -327656.524 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | Pccn (56) | 13.899 | 25.914 | 12.896 | 90.00 | 90.00 | 90.00 | -2986.858 eV | 0.32% | 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.