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) | 6.189 | 8.581 | 26.698 | 90.00 | 96.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.271 | 8.669 | 27.996 | 90.00 | 101.53 | 90.00 | -934.016 eV | 1.63% | Download CIF |
| MACE-OFF | P21/c (14) | 6.081 | 8.445 | 26.242 | 90.00 | 95.08 | 90.00 | -123697.616 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21/c (14) | 6.191 | 8.582 | 26.715 | 90.00 | 96.89 | 90.00 | -931.556 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.359 | 8.539 | 27.258 | 90.00 | 101.98 | 90.00 | -934.002 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.271 | 8.409 | 25.766 | 90.00 | 95.42 | 90.00 | -123697.605 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.328 | 8.522 | 26.151 | 90.00 | 96.63 | 90.00 | -931.430 eV | 0.86% | 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.