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) | 7.813 | 12.708 | 9.392 | 90.00 | 101.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.734 | 12.535 | 9.234 | 90.00 | 102.65 | 90.00 | -590.285 eV | 0.82% | Download CIF |
| MACE-OFF | P21/c (14) | 7.739 | 12.210 | 9.592 | 90.00 | 101.59 | 90.00 | -94667.858 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 7.773 | 12.651 | 9.346 | 90.00 | 100.96 | 90.00 | -588.142 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.755 | 12.683 | 9.143 | 90.00 | 103.78 | 90.00 | -590.215 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.753 | 12.278 | 9.493 | 90.00 | 101.61 | 90.00 | -94667.853 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.824 | 12.643 | 9.249 | 90.00 | 101.10 | 90.00 | -588.135 eV | 0.37% | 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.