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) | 3.930 | 7.445 | 26.398 | 90.00 | 94.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.818 | 7.249 | 26.861 | 90.00 | 95.17 | 90.00 | -506.119 eV | 1.31% | Download CIF |
| MACE-OFF | P21/c (14) | 3.906 | 7.349 | 26.015 | 90.00 | 92.63 | 90.00 | -61968.682 kJ/mol | 0.69% | Download CIF |
| UMA Best | P21/c (14) | 3.935 | 7.450 | 26.446 | 90.00 | 93.86 | 90.00 | -503.346 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.788 | 7.239 | 27.150 | 90.00 | 96.35 | 90.00 | -506.129 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.906 | 7.260 | 25.905 | 90.00 | 90.33 | 90.00 | -61968.639 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.868 | 7.337 | 26.532 | 90.00 | 92.39 | 90.00 | -503.249 eV | 0.74% | 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.