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) | 10.782 | 3.766 | 25.898 | 90.00 | 105.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.845 | 3.819 | 25.139 | 90.00 | 104.95 | 90.00 | -703.471 eV | 0.88% | Download CIF |
| MACE-OFF | P21/c (14) | 10.347 | 3.825 | 25.944 | 90.00 | 108.46 | 90.00 | -92725.892 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21/c (14) | 10.795 | 3.789 | 25.893 | 90.00 | 105.46 | 90.00 | -703.152 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.575 | 5.172 | 24.767 | 90.00 | 109.52 | 90.00 | -703.129 eV | 10.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.570 | 5.004 | 24.586 | 90.00 | 106.36 | 90.00 | -92725.847 kJ/mol | 9.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.967 | 4.933 | 25.865 | 90.00 | 110.26 | 90.00 | -702.977 eV | 8.42% | 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.