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) | 6.335 | 20.277 | 9.930 | 90.00 | 106.99 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.438 | 20.777 | 9.096 | 90.00 | 107.14 | 90.00 | -828.946 eV | 2.10% | Download CIF |
| MACE-OFF | P21/c (14) | 6.809 | 19.456 | 9.184 | 90.00 | 109.96 | 90.00 | -95397.608 kJ/mol | 3.45% | Download CIF |
| UMA Best | P21/c (14) | 6.354 | 20.283 | 9.787 | 90.00 | 106.44 | 90.00 | -825.351 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.959 | 21.593 | 11.391 | 90.00 | 103.12 | 90.00 | -828.217 eV | 7.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.940 | 21.282 | 11.311 | 90.00 | 103.78 | 90.00 | -95396.950 kJ/mol | 7.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.962 | 21.936 | 11.603 | 90.00 | 104.21 | 90.00 | -824.969 eV | 8.04% | 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.