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) | 6.630 | 18.380 | 7.648 | 90.00 | 105.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.268 | 18.416 | 7.097 | 90.00 | 103.92 | 90.00 | -577.395 eV | 2.27% | Download CIF |
| MACE-OFF | P21/c (14) | 6.640 | 17.839 | 7.502 | 90.00 | 107.27 | 90.00 | -77582.404 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 6.641 | 18.510 | 7.658 | 90.00 | 105.04 | 90.00 | -573.593 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.274 | 18.532 | 7.111 | 90.00 | 103.79 | 90.00 | -577.353 eV | 2.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.603 | 18.024 | 7.491 | 90.00 | 107.55 | 90.00 | -77582.395 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.608 | 18.926 | 7.645 | 90.00 | 104.99 | 90.00 | -573.554 eV | 0.58% | 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.