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) | 13.383 | 12.381 | 12.795 | 90.00 | 92.92 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.925 | 12.009 | 12.120 | 90.00 | 91.23 | 90.00 | -1394.330 eV | 2.21% | Download CIF |
| MACE-OFF | P21/c (14) | 12.668 | 12.221 | 12.350 | 90.00 | 90.38 | 90.00 | -151203.730 kJ/mol | 1.92% | Download CIF |
| UMA Best | P21/c (14) | 13.161 | 12.345 | 12.660 | 90.00 | 91.91 | 90.00 | -1387.895 eV | 0.59% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.923 | 12.011 | 12.121 | 90.00 | 91.26 | 90.00 | -1394.331 eV | 2.20% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.451 | 12.221 | 12.530 | 90.00 | 90.75 | 90.00 | -151203.725 kJ/mol | 1.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.802 | 12.267 | 12.986 | 90.00 | 92.26 | 90.00 | -1387.871 eV | 1.19% | 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.