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) | 9.604 | 11.996 | 15.466 | 90.00 | 120.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.479 | 11.976 | 15.206 | 90.00 | 119.65 | 90.00 | -1076.115 eV | 0.58% | Download CIF |
| MACE-OFF | P21/c (14) | 9.548 | 11.853 | 15.302 | 90.00 | 120.52 | 90.00 | -114517.932 kJ/mol | 0.49% | Download CIF |
| UMA Best | P21/c (14) | 9.609 | 12.003 | 15.475 | 90.00 | 120.30 | 90.00 | -1072.102 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.535 | 12.052 | 15.006 | 90.00 | 119.89 | 90.00 | -1076.143 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.564 | 11.678 | 15.438 | 90.00 | 120.97 | 90.00 | -114517.911 kJ/mol | 0.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.655 | 11.757 | 15.667 | 90.00 | 120.39 | 90.00 | -1072.042 eV | 0.65% | 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.