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) | 7.846 | 16.758 | 12.940 | 90.00 | 98.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.464 | 17.148 | 12.220 | 90.00 | 101.29 | 90.00 | -1137.356 eV | 2.40% | Download CIF |
| MACE-OFF | P21/c (14) | 7.813 | 16.280 | 12.851 | 90.00 | 99.18 | 90.00 | -128344.545 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21/c (14) | 7.849 | 16.761 | 12.945 | 90.00 | 98.38 | 90.00 | -1132.290 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.461 | 17.150 | 12.222 | 90.00 | 101.31 | 90.00 | -1137.355 eV | 2.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.899 | 16.079 | 12.880 | 90.00 | 100.05 | 90.00 | -128344.575 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.884 | 16.505 | 13.094 | 90.00 | 99.26 | 90.00 | -1132.009 eV | 0.61% | 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.