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 | C2/c (15) | 14.218 | 8.335 | 19.926 | 90.00 | 96.55 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 14.384 | 8.193 | 18.630 | 90.00 | 100.28 | 90.00 | -1579.265 eV | 1.91% | Download CIF |
| MACE-OFF | C2/c (15) | 14.117 | 8.038 | 19.171 | 90.00 | 94.69 | 90.00 | -158330.891 kJ/mol | 1.52% | Download CIF |
| UMA Best | C2/c (15) | 14.226 | 8.327 | 19.930 | 90.00 | 96.55 | 90.00 | -1573.746 eV | 0.03% | Download CIF |
| GAFF+MACE | C2/c (15) | 15.444 | 8.009 | 17.789 | 90.00 | 94.01 | 90.00 | -1579.454 eV | 4.11% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 14.647 | 7.934 | 18.313 | 90.00 | 90.87 | 90.00 | -158331.454 kJ/mol | 3.18% | Download CIF |
| GAFF+UMA | C2/c (15) | 14.895 | 8.242 | 18.857 | 90.00 | 90.43 | 90.00 | -1573.435 eV | 2.44% | 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.