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) | 5.019 | 9.641 | 14.659 | 90.00 | 101.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.224 | 9.499 | 14.502 | 90.00 | 104.30 | 90.00 | -471.691 eV | 1.35% | Download CIF |
| MACE-OFF | P21/c (14) | 5.331 | 8.673 | 14.818 | 90.00 | 105.16 | 90.00 | -63652.105 kJ/mol | 3.22% | Download CIF |
| UMA Best | P21/c (14) | 5.021 | 9.646 | 14.667 | 90.00 | 101.58 | 90.00 | -471.737 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.454 | 9.035 | 14.794 | 90.00 | 106.79 | 90.00 | -471.730 eV | 3.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.313 | 8.715 | 14.773 | 90.00 | 104.82 | 90.00 | -63652.103 kJ/mol | 3.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.120 | 9.353 | 14.485 | 90.00 | 102.04 | 90.00 | -471.715 eV | 1.07% | 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.