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) | 3.916 | 8.100 | 12.971 | 90.00 | 93.03 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 3.960 | 8.078 | 12.807 | 90.00 | 92.84 | 90.00 | -275.442 eV | 0.46% | Download CIF |
| MACE-OFF | P21 (4) | 3.871 | 7.128 | 12.475 | 90.00 | 97.20 | 90.00 | -40040.244 kJ/mol | 3.21% | Download CIF |
| UMA Best | P21 (4) | 3.917 | 8.113 | 12.936 | 90.00 | 93.07 | 90.00 | -274.343 eV | 0.08% | Download CIF |
| GAFF+MACE | P21 (4) | 3.942 | 8.113 | 12.839 | 90.00 | 92.90 | 90.00 | -275.435 eV | 0.32% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 3.781 | 7.910 | 12.714 | 90.00 | 92.66 | 90.00 | -40291.735 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P21 (4) | 3.932 | 8.160 | 12.905 | 90.00 | 92.51 | 90.00 | -274.305 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.