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 | P21/c (14) | 7.748 | 19.023 | 12.285 | 90.00 | 124.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.708 | 18.610 | 11.712 | 90.00 | 126.08 | 90.00 | -992.419 eV | 1.39% | Download CIF |
| MACE-OFF | P21/c (14) | 7.570 | 18.747 | 11.984 | 90.00 | 123.52 | 90.00 | -108281.905 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 7.748 | 19.024 | 12.284 | 90.00 | 124.24 | 90.00 | -987.910 eV | 0.00% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.239 | 19.403 | 10.994 | 90.00 | 120.53 | 90.00 | -992.121 eV | 3.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.344 | 19.542 | 11.209 | 90.00 | 121.10 | 90.00 | -108281.938 kJ/mol | 3.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.490 | 19.732 | 11.407 | 90.00 | 121.33 | 90.00 | -987.746 eV | 2.64% | 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.