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) | 17.825 | 7.480 | 10.952 | 90.00 | 105.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.165 | 8.546 | 9.509 | 90.00 | 98.56 | 90.00 | -979.321 eV | 5.80% | Download CIF |
| MACE-OFF | P21/c (14) | 17.649 | 7.375 | 10.799 | 90.00 | 104.88 | 90.00 | -113627.442 kJ/mol | 0.66% | Download CIF |
| UMA Best | P21/c (14) | 17.843 | 7.483 | 10.963 | 90.00 | 105.15 | 90.00 | -975.150 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.422 | 7.507 | 10.757 | 90.00 | 104.38 | 90.00 | -977.576 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.659 | 7.330 | 10.791 | 90.00 | 104.90 | 90.00 | -113627.453 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.859 | 7.333 | 11.159 | 90.00 | 105.30 | 90.00 | -975.043 eV | 0.69% | 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.