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) | 7.817 | 13.452 | 13.789 | 90.00 | 97.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.359 | 13.470 | 12.574 | 90.00 | 94.27 | 90.00 | -996.524 eV | 2.94% | Download CIF |
| MACE-OFF | P21/c (14) | 7.662 | 13.247 | 13.574 | 90.00 | 97.39 | 90.00 | -108110.394 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21/c (14) | 7.817 | 13.454 | 13.792 | 90.00 | 97.49 | 90.00 | -990.818 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.436 | 13.445 | 12.413 | 90.00 | 97.37 | 90.00 | -996.588 eV | 3.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.892 | 13.231 | 13.216 | 90.00 | 95.25 | 90.00 | -108109.979 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.198 | 13.394 | 13.099 | 90.00 | 95.55 | 90.00 | -990.779 eV | 1.90% | 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.