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) | 4.739 | 22.424 | 12.667 | 90.00 | 92.72 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.076 | 21.947 | 12.225 | 90.00 | 95.40 | 90.00 | -927.152 eV | 2.37% | Download CIF |
| MACE-OFF | P21 (4) | 4.698 | 22.475 | 12.516 | 90.00 | 92.90 | 90.00 | -111894.839 kJ/mol | 0.40% | Download CIF |
| UMA Best | P21 (4) | 4.748 | 22.577 | 12.597 | 90.00 | 92.25 | 90.00 | -924.313 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.170 | 21.586 | 12.106 | 90.00 | 95.16 | 90.00 | -927.203 eV | 3.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.651 | 22.569 | 12.395 | 90.00 | 93.19 | 90.00 | -111894.851 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.810 | 21.492 | 13.117 | 90.00 | 94.50 | 90.00 | -924.068 eV | 1.70% | 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.