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) | 7.593 | 20.029 | 11.407 | 90.00 | 118.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.471 | 19.577 | 11.396 | 90.00 | 119.03 | 90.00 | -1022.169 eV | 0.68% | Download CIF |
| MACE-OFF | P21/c (14) | 8.056 | 19.335 | 10.724 | 90.00 | 127.47 | 90.00 | -122942.103 kJ/mol | 3.40% | Download CIF |
| UMA Best | P21/c (14) | 7.541 | 19.976 | 11.405 | 90.00 | 119.50 | 90.00 | -1019.470 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.555 | 19.335 | 11.355 | 90.00 | 119.02 | 90.00 | -1022.223 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.434 | 19.443 | 11.250 | 90.00 | 120.55 | 90.00 | -123951.449 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.528 | 19.765 | 11.363 | 90.00 | 118.90 | 90.00 | -1019.470 eV | 0.44% | 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.