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) | 5.529 | 20.750 | 15.570 | 90.00 | 103.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.433 | 20.612 | 15.575 | 90.00 | 104.31 | 90.00 | -1225.096 eV | 0.48% | Download CIF |
| MACE-OFF | P21/c (14) | 5.342 | 20.562 | 15.421 | 90.00 | 104.28 | 90.00 | -115172.664 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21/c (14) | 5.527 | 20.763 | 15.585 | 90.00 | 103.46 | 90.00 | -1221.877 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.464 | 20.420 | 15.609 | 90.00 | 105.45 | 90.00 | -1224.902 eV | 0.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.404 | 20.231 | 15.445 | 90.00 | 105.97 | 90.00 | -115172.696 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.596 | 20.502 | 15.641 | 90.00 | 105.02 | 90.00 | -1221.821 eV | 0.62% | 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.