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) | 9.958 | 6.524 | 13.556 | 90.00 | 99.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.545 | 6.392 | 13.423 | 90.00 | 101.99 | 90.00 | -565.717 eV | 1.39% | Download CIF |
| MACE-OFF | P21/c (14) | 9.508 | 5.890 | 13.150 | 90.00 | 108.38 | 90.00 | -63273.559 kJ/mol | 3.66% | Download CIF |
| UMA Best | P21/c (14) | 9.952 | 6.523 | 13.564 | 90.00 | 99.91 | 90.00 | -563.149 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.561 | 6.412 | 13.526 | 90.00 | 103.64 | 90.00 | -565.721 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.711 | 6.394 | 13.083 | 90.00 | 99.77 | 90.00 | -64046.034 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.922 | 6.547 | 13.686 | 90.00 | 100.07 | 90.00 | -562.984 eV | 0.30% | 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.