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) | 8.806 | 8.528 | 9.041 | 90.00 | 112.92 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.544 | 8.305 | 8.939 | 90.00 | 113.19 | 90.00 | -409.549 eV | 1.15% | Download CIF |
| MACE-OFF | P21 (4) | 8.493 | 8.266 | 8.803 | 90.00 | 112.12 | 90.00 | -48857.659 kJ/mol | 1.62% | Download CIF |
| UMA Best | P21 (4) | 8.796 | 8.486 | 8.971 | 90.00 | 112.97 | 90.00 | -408.558 eV | 0.24% | Download CIF |
| GAFF+MACE | P21 (4) | 8.849 | 7.934 | 9.151 | 90.00 | 116.20 | 90.00 | -409.529 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.992 | 7.665 | 9.226 | 90.00 | 116.34 | 90.00 | -48857.516 kJ/mol | 2.70% | Download CIF |
| GAFF+UMA | P21 (4) | 9.159 | 7.944 | 9.275 | 90.00 | 116.92 | 90.00 | -408.501 eV | 2.61% | 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.