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) | 7.632 | 7.816 | 28.082 | 90.00 | 96.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.316 | 7.737 | 27.530 | 90.00 | 95.53 | 90.00 | -1099.011 eV | 1.25% | Download CIF |
| MACE-OFF | P21/c (14) | 7.271 | 7.673 | 27.705 | 90.00 | 94.63 | 90.00 | -124188.434 kJ/mol | 1.46% | Download CIF |
| UMA Best | P21/c (14) | 7.633 | 7.820 | 28.103 | 90.00 | 96.13 | 90.00 | -1092.286 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.230 | 7.738 | 27.779 | 90.00 | 95.84 | 90.00 | -1099.016 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.133 | 7.672 | 28.391 | 90.00 | 95.63 | 90.00 | -124188.361 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.333 | 7.771 | 28.759 | 90.00 | 96.32 | 90.00 | -1092.202 eV | 1.16% | 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.