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) | 7.473 | 14.834 | 9.578 | 90.00 | 107.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.729 | 14.468 | 9.188 | 90.00 | 104.95 | 90.00 | -715.197 eV | 1.86% | Download CIF |
| MACE-OFF | P21/c (14) | 7.422 | 14.798 | 9.548 | 90.00 | 106.95 | 90.00 | -95018.223 kJ/mol | 0.21% | Download CIF |
| UMA Best | P21/c (14) | 7.491 | 14.855 | 9.585 | 90.00 | 107.08 | 90.00 | -711.149 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.792 | 14.668 | 8.996 | 90.00 | 104.35 | 90.00 | -715.084 eV | 2.16% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.434 | 14.996 | 9.336 | 90.00 | 105.26 | 90.00 | -95018.201 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.714 | 15.424 | 9.415 | 90.00 | 105.52 | 90.00 | -710.770 eV | 1.63% | 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.