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) | 13.130 | 3.890 | 16.010 | 90.00 | 92.70 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 13.570 | 3.869 | 15.885 | 90.00 | 93.20 | 90.00 | -561.241 eV | 0.83% | Download CIF |
| MACE-OFF | P21/c (14) | 13.361 | 4.264 | 14.700 | 90.00 | 97.27 | 90.00 | -70199.728 kJ/mol | 3.68% | Download CIF |
| UMA | P21/c (14) | 13.363 | 3.965 | 16.225 | 90.00 | 91.15 | 90.00 | -556.771 eV | 0.98% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.980 | 3.816 | 15.845 | 90.00 | 92.85 | 90.00 | -561.003 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.290 | 5.052 | 14.937 | 90.00 | 106.16 | 90.00 | -70200.601 kJ/mol | 10.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.443 | 5.119 | 14.881 | 90.00 | 110.07 | 90.00 | -557.253 eV | 10.19% | 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.