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) | 16.491 | 4.652 | 22.347 | 90.00 | 128.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.445 | 4.632 | 22.071 | 90.00 | 127.86 | 90.00 | -927.798 eV | 0.36% | Download CIF |
| MACE-OFF | P21/c (14) | 16.901 | 4.301 | 21.425 | 90.00 | 126.33 | 90.00 | -93478.828 kJ/mol | 2.54% | Download CIF |
| UMA Best | P21/c (14) | 16.492 | 4.651 | 22.349 | 90.00 | 128.30 | 90.00 | -924.165 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.627 | 4.577 | 21.855 | 90.00 | 128.56 | 90.00 | -927.729 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.901 | 4.362 | 21.473 | 90.00 | 127.70 | 90.00 | -93478.766 kJ/mol | 2.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.409 | 4.377 | 21.977 | 90.00 | 127.42 | 90.00 | -923.938 eV | 2.27% | 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.