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) | 9.024 | 16.754 | 24.036 | 90.00 | 91.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.079 | 16.192 | 22.630 | 90.00 | 90.01 | 90.00 | -2513.148 eV | 1.77% | Download CIF |
| MACE-OFF | P21/c (14) | 8.822 | 15.799 | 23.871 | 90.00 | 91.03 | 90.00 | -238794.147 kJ/mol | 1.48% | Download CIF |
| UMA | P21/c (14) | 8.977 | 16.691 | 23.755 | 90.00 | 90.56 | 90.00 | -2498.496 eV | 0.43% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.085 | 16.213 | 22.604 | 90.00 | 90.10 | 90.00 | -2513.131 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.915 | 16.546 | 23.399 | 90.00 | 90.39 | 90.00 | -242436.508 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 9.021 | 16.816 | 23.965 | 90.00 | 90.52 | 90.00 | -2498.228 eV | 0.20% | 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.