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) | 23.438 | 11.363 | 14.903 | 90.00 | 117.12 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 23.569 | 11.199 | 14.561 | 90.00 | 120.75 | 90.00 | -2418.647 eV | 1.05% | Download CIF |
| MACE-OFF | C2/c (15) | 23.072 | 11.348 | 14.730 | 90.00 | 118.65 | 90.00 | -258000.938 kJ/mol | 0.62% | Download CIF |
| UMA Best | C2/c (15) | 23.307 | 11.377 | 14.907 | 90.00 | 117.71 | 90.00 | -2410.960 eV | 0.17% | Download CIF |
| GAFF+MACE | C2/c (15) | 23.624 | 11.160 | 14.539 | 90.00 | 120.92 | 90.00 | -2418.728 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 23.588 | 11.386 | 13.979 | 90.00 | 118.20 | 90.00 | -258001.257 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | C2/c (15) | 24.135 | 11.339 | 14.516 | 90.00 | 118.17 | 90.00 | -2410.712 eV | 1.06% | 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.