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) | 5.930 | 9.647 | 23.041 | 90.00 | 104.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.706 | 9.316 | 22.274 | 90.00 | 103.35 | 90.00 | -832.240 eV | 1.84% | Download CIF |
| MACE-OFF | P21/c (14) | 5.890 | 9.262 | 23.006 | 90.00 | 104.56 | 90.00 | -109808.665 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21/c (14) | 5.949 | 9.660 | 23.108 | 90.00 | 104.44 | 90.00 | -828.841 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.765 | 9.472 | 21.937 | 90.00 | 101.98 | 90.00 | -832.106 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.780 | 9.669 | 22.149 | 90.00 | 102.46 | 90.00 | -109808.588 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.919 | 9.861 | 22.359 | 90.00 | 103.23 | 90.00 | -828.760 eV | 0.99% | 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.