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 (4) | 4.841 | 23.520 | 8.924 | 90.00 | 98.04 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.666 | 23.067 | 8.894 | 90.00 | 97.71 | 90.00 | -644.386 eV | 1.01% | Download CIF |
| MACE-OFF | P21 (4) | 4.809 | 22.948 | 8.516 | 90.00 | 97.43 | 90.00 | -67371.819 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21 (4) | 4.808 | 23.423 | 8.862 | 90.00 | 97.87 | 90.00 | -642.129 eV | 0.32% | Download CIF |
| GAFF+MACE | P21 (4) | 4.705 | 23.371 | 8.662 | 90.00 | 97.32 | 90.00 | -643.896 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.809 | 23.292 | 8.437 | 90.00 | 97.14 | 90.00 | -67371.791 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21 (4) | 4.818 | 23.628 | 8.564 | 90.00 | 97.22 | 90.00 | -642.082 eV | 0.91% | 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.