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) | 11.031 | 19.673 | 11.242 | 90.00 | 117.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.473 | 19.455 | 10.949 | 90.00 | 119.36 | 90.00 | -1398.098 eV | 1.61% | Download CIF |
| MACE-OFF | P21/c (14) | 10.180 | 19.419 | 11.277 | 90.00 | 119.51 | 90.00 | -133387.773 kJ/mol | 1.71% | Download CIF |
| UMA Best | P21/c (14) | 10.772 | 19.739 | 11.045 | 90.00 | 118.09 | 90.00 | -1393.738 eV | 0.77% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.971 | 18.581 | 11.154 | 90.00 | 117.34 | 90.00 | -1397.514 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.847 | 18.327 | 11.340 | 90.00 | 117.28 | 90.00 | -133387.221 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.098 | 18.440 | 11.258 | 90.00 | 116.16 | 90.00 | -1393.428 eV | 1.32% | 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.