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) | 8.017 | 10.788 | 12.407 | 90.00 | 123.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.786 | 10.748 | 11.683 | 90.00 | 124.77 | 90.00 | -598.519 eV | 1.62% | Download CIF |
| MACE-OFF | P21/c (14) | 8.197 | 10.659 | 12.434 | 90.00 | 130.37 | 90.00 | -59990.606 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21/c (14) | 7.962 | 10.814 | 12.337 | 90.00 | 123.93 | 90.00 | -594.996 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.614 | 10.774 | 12.038 | 90.00 | 133.22 | 90.00 | -598.298 eV | 2.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.777 | 10.580 | 11.964 | 90.00 | 132.04 | 90.00 | -59990.453 kJ/mol | 3.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.924 | 10.635 | 12.248 | 90.00 | 131.94 | 90.00 | -594.860 eV | 3.10% | 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.