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) | 3.793 | 12.200 | 16.675 | 90.00 | 95.72 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.887 | 11.930 | 16.425 | 90.00 | 93.78 | 90.00 | -538.679 eV | 1.21% | Download CIF |
| MACE-OFF | P21/c (14) | 3.735 | 11.940 | 16.554 | 90.00 | 95.95 | 90.00 | -67932.211 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 3.789 | 12.183 | 16.643 | 90.00 | 95.64 | 90.00 | -537.141 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.058 | 11.981 | 15.928 | 90.00 | 96.48 | 90.00 | -538.672 eV | 2.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.812 | 11.934 | 16.176 | 90.00 | 98.11 | 90.00 | -67932.143 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.038 | 12.431 | 16.223 | 90.00 | 96.31 | 90.00 | -537.072 eV | 1.90% | 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.