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) | 10.939 | 15.439 | 16.131 | 90.00 | 104.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.930 | 15.386 | 16.151 | 90.00 | 104.47 | 90.00 | -1745.464 eV | 0.11% | Download CIF |
| MACE-OFF | P21/c (14) | 10.836 | 15.295 | 15.896 | 90.00 | 104.38 | 90.00 | -211757.000 kJ/mol | 0.56% | Download CIF |
| UMA Best | P21/c (14) | 10.942 | 15.442 | 16.134 | 90.00 | 104.27 | 90.00 | -1739.921 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.160 | 14.994 | 15.556 | 90.00 | 99.02 | 90.00 | -1744.991 eV | 1.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.997 | 15.234 | 15.201 | 90.00 | 98.29 | 90.00 | -211757.035 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.085 | 15.378 | 15.454 | 90.00 | 98.42 | 90.00 | -1739.800 eV | 1.53% | 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.