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/c (14) | 11.621 | 19.274 | 18.234 | 90.00 | 118.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.621 | 18.462 | 17.647 | 90.00 | 117.05 | 90.00 | -2316.765 eV | 1.36% | Download CIF |
| MACE-OFF | P21/c (14) | 11.372 | 19.017 | 17.727 | 90.00 | 117.64 | 90.00 | -249746.160 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 11.560 | 19.223 | 18.088 | 90.00 | 118.01 | 90.00 | -2308.876 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.633 | 18.424 | 17.577 | 90.00 | 116.66 | 90.00 | -2316.773 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.207 | 18.860 | 17.236 | 90.00 | 114.49 | 90.00 | -249746.202 kJ/mol | 2.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.326 | 19.042 | 17.487 | 90.00 | 114.48 | 90.00 | -2308.797 eV | 1.66% | 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.