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) | 6.915 | 9.628 | 20.620 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 7.015 | 9.675 | 19.950 | 90.00 | 90.00 | 90.00 | -972.422 eV | 0.87% | Download CIF |
| MACE-OFF | Pccn (56) | 6.770 | 9.540 | 20.766 | 90.00 | 90.00 | 90.00 | -115766.446 kJ/mol | 0.62% | Download CIF |
| UMA Best | Pccn (56) | 6.971 | 9.673 | 20.614 | 90.00 | 90.00 | 90.00 | -966.072 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.730 | 7.101 | 19.903 | 90.00 | 90.66 | 90.00 | -972.312 eV | 11.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.947 | 6.775 | 20.188 | 90.00 | 91.24 | 90.00 | -115765.946 kJ/mol | 12.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.339 | 6.949 | 20.062 | 90.00 | 90.35 | 90.00 | -965.332 eV | 13.37% | 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.