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) | 9.050 | 5.976 | 16.351 | 90.00 | 102.73 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.028 | 5.898 | 16.076 | 90.00 | 101.05 | 90.00 | -599.533 eV | 0.70% | Download CIF |
| MACE-OFF | P21 (4) | 8.901 | 5.815 | 15.997 | 90.00 | 104.02 | 90.00 | -61344.599 kJ/mol | 1.21% | Download CIF |
| UMA | P21 (4) | 9.059 | 5.982 | 16.361 | 90.00 | 102.77 | 90.00 | -596.892 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 9.040 | 5.911 | 16.228 | 90.00 | 102.07 | 90.00 | -599.435 eV | 0.39% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.955 | 5.833 | 16.041 | 90.00 | 104.26 | 90.00 | -61344.545 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA Best | P21 (4) | 9.053 | 5.974 | 16.327 | 90.00 | 102.65 | 90.00 | -596.833 eV | 0.04% | 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.