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) | 8.365 | 22.927 | 9.498 | 90.00 | 110.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.294 | 22.662 | 9.758 | 90.00 | 108.31 | 90.00 | -1118.085 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 8.231 | 23.037 | 9.508 | 90.00 | 110.92 | 90.00 | -144457.981 kJ/mol | 0.38% | Download CIF |
| UMA Best | P21/c (14) | 8.395 | 23.005 | 9.549 | 90.00 | 110.34 | 90.00 | -1114.208 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.256 | 22.354 | 9.998 | 90.00 | 109.17 | 90.00 | -1118.110 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.159 | 22.745 | 9.713 | 90.00 | 112.26 | 90.00 | -144458.025 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.367 | 23.091 | 9.653 | 90.00 | 111.19 | 90.00 | -1114.183 eV | 0.44% | 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.