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) | 11.556 | 11.642 | 11.113 | 90.00 | 116.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.274 | 11.965 | 11.204 | 90.00 | 112.97 | 90.00 | -847.116 eV | 1.31% | Download CIF |
| MACE-OFF | P21/c (14) | 11.897 | 11.390 | 10.855 | 90.00 | 115.96 | 90.00 | -149556.228 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21/c (14) | 11.791 | 11.798 | 11.310 | 90.00 | 116.23 | 90.00 | -841.297 eV | 0.86% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.656 | 10.333 | 13.386 | 90.00 | 114.05 | 90.00 | -848.872 eV | 5.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.891 | 11.380 | 10.846 | 90.00 | 115.82 | 90.00 | -149556.231 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.888 | 11.785 | 11.306 | 90.00 | 116.23 | 90.00 | -841.174 eV | 0.97% | 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.