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) | 9.390 | 18.897 | 12.608 | 90.00 | 130.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.293 | 18.586 | 12.392 | 90.00 | 131.15 | 90.00 | -1145.538 eV | 0.76% | Download CIF |
| MACE-OFF | P21/c (14) | 9.327 | 18.574 | 12.683 | 90.00 | 131.36 | 90.00 | -122992.701 kJ/mol | 0.54% | Download CIF |
| UMA Best | P21/c (14) | 9.393 | 18.901 | 12.611 | 90.00 | 130.88 | 90.00 | -1140.490 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.329 | 18.537 | 12.365 | 90.00 | 131.36 | 90.00 | -1145.566 eV | 0.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.339 | 18.311 | 12.636 | 90.00 | 132.46 | 90.00 | -122992.763 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.422 | 18.911 | 12.526 | 90.00 | 131.53 | 90.00 | -1140.375 eV | 0.24% | 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.