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) | 6.888 | 13.929 | 16.540 | 90.00 | 95.15 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 6.750 | 13.636 | 16.862 | 90.00 | 94.55 | 90.00 | -1021.309 eV | 1.06% | Download CIF |
| MACE-OFF | C2/c (15) | 6.580 | 14.003 | 16.434 | 90.00 | 93.05 | 90.00 | -164513.339 kJ/mol | 1.13% | Download CIF |
| UMA Best | C2/c (15) | 6.857 | 13.958 | 16.498 | 90.00 | 94.93 | 90.00 | -1016.424 eV | 0.17% | Download CIF |
| GAFF+MACE | C2/c (15) | 6.597 | 13.642 | 17.078 | 90.00 | 94.82 | 90.00 | -1021.330 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 6.562 | 14.001 | 16.480 | 90.00 | 93.15 | 90.00 | -164513.339 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | C2/c (15) | 6.791 | 14.012 | 16.500 | 90.00 | 94.39 | 90.00 | -1016.435 eV | 0.44% | 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.