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) | 8.812 | 15.292 | 12.956 | 90.00 | 93.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.741 | 15.271 | 12.919 | 90.00 | 93.37 | 90.00 | -1176.555 eV | 0.23% | Download CIF |
| MACE-OFF | P21/c (14) | 8.669 | 15.151 | 12.876 | 90.00 | 93.99 | 90.00 | -137108.914 kJ/mol | 0.56% | Download CIF |
| UMA Best | P21/c (14) | 8.808 | 15.290 | 12.948 | 90.00 | 93.65 | 90.00 | -1172.902 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.503 | 15.482 | 13.003 | 90.00 | 93.28 | 90.00 | -1176.541 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.516 | 14.860 | 12.898 | 90.00 | 94.65 | 90.00 | -137109.270 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.764 | 15.352 | 12.954 | 90.00 | 94.03 | 90.00 | -1172.791 eV | 0.19% | 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.