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 | P32 (145) | 12.278 | 12.278 | 9.557 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P32 (145) | 12.079 | 12.079 | 9.272 | 90.00 | 90.00 | 120.00 | -801.761 eV | 1.04% | Download CIF |
| MACE-OFF | P32 (145) | 12.116 | 12.116 | 9.564 | 90.00 | 90.00 | 120.00 | -101256.513 kJ/mol | 0.45% | Download CIF |
| UMA Best | P32 (145) | 12.308 | 12.308 | 9.492 | 90.00 | 90.00 | 120.00 | -798.613 eV | 0.19% | Download CIF |
| GAFF+MACE | P32 (145) | 11.988 | 11.988 | 9.280 | 90.00 | 90.00 | 120.00 | -801.620 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P32 (145) | 12.077 | 12.077 | 9.612 | 90.00 | 90.00 | 120.00 | -101256.512 kJ/mol | 0.64% | Download CIF |
| GAFF+UMA | P32 (145) | 12.218 | 12.218 | 9.584 | 90.00 | 90.00 | 120.00 | -798.348 eV | 0.21% | 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.