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) | 11.464 | 45.443 | 12.393 | 90.00 | 119.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.528 | 44.329 | 12.338 | 90.00 | 120.45 | 90.00 | -3816.761 eV | 0.65% | Download CIF |
| MACE-OFF | P21/c (14) | 11.404 | 45.068 | 12.316 | 90.00 | 120.11 | 90.00 | -408359.328 kJ/mol | 0.37% | Download CIF |
| UMA Best | P21/c (14) | 11.465 | 45.449 | 12.395 | 90.00 | 119.68 | 90.00 | -3798.772 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.503 | 44.362 | 12.365 | 90.00 | 120.32 | 90.00 | -3816.092 eV | 0.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.435 | 44.740 | 12.230 | 90.00 | 120.14 | 90.00 | -408359.326 kJ/mol | 0.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.539 | 45.279 | 12.368 | 90.00 | 119.69 | 90.00 | -3798.509 eV | 0.20% | 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.