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) | 13.026 | 9.714 | 13.051 | 90.00 | 103.00 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 12.927 | 9.579 | 13.345 | 90.00 | 105.43 | 90.00 | -1177.598 eV | 0.96% | Download CIF |
| MACE-OFF | C2/c (15) | 12.967 | 9.688 | 12.656 | 90.00 | 104.07 | 90.00 | -132633.672 kJ/mol | 0.72% | Download CIF |
| UMA Best | C2/c (15) | 13.140 | 9.759 | 13.178 | 90.00 | 103.10 | 90.00 | -1172.769 eV | 0.39% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.049 | 8.049 | 13.334 | 77.72 | 77.72 | 72.99 | -588.798 eV | 14.64% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.096 | 8.096 | 12.657 | 78.94 | 78.94 | 73.36 | -66316.830 kJ/mol | 14.38% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.202 | 8.202 | 13.228 | 79.01 | 79.01 | 72.32 | -586.371 eV | 13.87% | 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.