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) | 22.407 | 8.334 | 12.014 | 90.00 | 90.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 22.542 | 7.934 | 11.774 | 90.00 | 90.59 | 90.00 | -1514.715 eV | 1.25% | Download CIF |
| MACE-OFF | P21/c (14) | 22.285 | 8.085 | 11.750 | 90.00 | 91.18 | 90.00 | -168281.691 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 22.414 | 8.336 | 12.016 | 90.00 | 90.46 | 90.00 | -1509.172 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 20.702 | 7.857 | 13.061 | 90.00 | 100.40 | 90.00 | -1514.893 eV | 4.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 21.171 | 7.705 | 12.924 | 90.00 | 100.49 | 90.00 | -168281.479 kJ/mol | 4.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 21.498 | 7.799 | 13.224 | 90.00 | 100.88 | 90.00 | -1508.999 eV | 4.39% | 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.