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) | 10.128 | 16.935 | 14.152 | 90.00 | 131.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.126 | 18.490 | 13.746 | 90.00 | 128.10 | 90.00 | -1234.950 eV | 3.95% | Download CIF |
| MACE-OFF | P21/c (14) | 9.865 | 16.608 | 13.705 | 90.00 | 130.75 | 90.00 | -124514.335 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21/c (14) | 10.135 | 16.773 | 14.155 | 90.00 | 132.18 | 90.00 | -1225.327 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.090 | 16.811 | 13.935 | 90.00 | 131.59 | 90.00 | -1233.946 eV | 0.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.822 | 16.645 | 13.385 | 90.00 | 129.31 | 90.00 | -124514.325 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.013 | 16.867 | 13.719 | 90.00 | 129.96 | 90.00 | -1225.276 eV | 0.88% | 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.