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 (4) | 7.303 | 17.373 | 10.167 | 90.00 | 104.31 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.103 | 17.298 | 9.709 | 90.00 | 101.23 | 90.00 | -811.254 eV | 1.56% | Download CIF |
| MACE-OFF | P21 (4) | 7.060 | 16.951 | 9.960 | 90.00 | 104.84 | 90.00 | -111598.397 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21 (4) | 7.274 | 17.242 | 10.157 | 90.00 | 104.03 | 90.00 | -805.565 eV | 0.23% | Download CIF |
| GAFF+MACE | P21 (4) | 7.108 | 17.137 | 9.693 | 90.00 | 101.59 | 90.00 | -811.303 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.111 | 17.002 | 9.972 | 90.00 | 104.51 | 90.00 | -111598.367 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21 (4) | 7.293 | 17.219 | 10.079 | 90.00 | 104.44 | 90.00 | -805.535 eV | 0.33% | 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.