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) | 8.076 | 6.151 | 33.116 | 90.00 | 92.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.541 | 6.011 | 33.808 | 90.00 | 95.27 | 90.00 | -1107.338 eV | 2.10% | Download CIF |
| MACE-OFF | P21/c (14) | 7.819 | 5.865 | 32.572 | 90.00 | 92.13 | 90.00 | -126905.204 kJ/mol | 1.60% | Download CIF |
| UMA Best | P21/c (14) | 8.055 | 6.101 | 32.945 | 90.00 | 91.49 | 90.00 | -1101.838 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.542 | 6.033 | 33.635 | 90.00 | 96.39 | 90.00 | -1107.256 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.673 | 5.922 | 32.640 | 90.00 | 94.55 | 90.00 | -126905.179 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.789 | 6.117 | 33.303 | 90.00 | 96.33 | 90.00 | -1101.769 eV | 1.15% | 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.