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) | 16.345 | 9.298 | 24.361 | 90.00 | 131.92 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.228 | 9.249 | 24.280 | 90.00 | 131.91 | 90.00 | -1879.449 eV | 0.26% | Download CIF |
| MACE-OFF | P21/c (14) | 16.087 | 9.029 | 23.978 | 90.00 | 131.94 | 90.00 | -198268.873 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21/c (14) | 16.350 | 9.299 | 24.368 | 90.00 | 131.92 | 90.00 | -1869.501 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.168 | 9.056 | 24.321 | 90.00 | 131.58 | 90.00 | -1879.471 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.111 | 8.961 | 24.042 | 90.00 | 131.86 | 90.00 | -198268.861 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.421 | 9.159 | 24.377 | 90.00 | 131.68 | 90.00 | -1869.392 eV | 0.36% | 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.