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) | 5.976 | 9.995 | 16.517 | 90.00 | 100.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.153 | 10.504 | 14.932 | 90.00 | 100.38 | 90.00 | -644.371 eV | 2.97% | Download CIF |
| MACE-OFF | P21/c (14) | 5.535 | 9.109 | 16.663 | 90.00 | 99.73 | 90.00 | -88999.843 kJ/mol | 2.89% | Download CIF |
| UMA Best | P21/c (14) | 5.980 | 9.999 | 16.524 | 90.00 | 100.08 | 90.00 | -634.146 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.334 | 10.541 | 15.586 | 90.00 | 103.19 | 90.00 | -643.896 eV | 3.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.954 | 9.004 | 16.021 | 90.00 | 104.64 | 90.00 | -88999.572 kJ/mol | 2.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.216 | 9.824 | 16.320 | 90.00 | 101.56 | 90.00 | -634.073 eV | 1.29% | 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.