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) | 11.641 | 13.621 | 8.800 | 90.00 | 99.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.293 | 13.611 | 8.478 | 90.00 | 98.78 | 90.00 | -893.437 eV | 1.17% | Download CIF |
| MACE-OFF | P21/c (14) | 11.417 | 13.496 | 8.685 | 90.00 | 101.55 | 90.00 | -95667.257 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21/c (14) | 11.650 | 13.637 | 8.804 | 90.00 | 99.28 | 90.00 | -891.063 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.342 | 13.723 | 8.703 | 90.00 | 101.98 | 90.00 | -893.199 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.006 | 13.828 | 8.855 | 90.00 | 101.34 | 90.00 | -95667.099 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.394 | 13.836 | 8.931 | 90.00 | 100.02 | 90.00 | -891.001 eV | 0.93% | 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.