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) | 7.805 | 10.111 | 16.085 | 90.00 | 96.01 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 7.762 | 10.085 | 16.155 | 90.00 | 96.81 | 90.00 | -772.164 eV | 0.28% | Download CIF |
| MACE-OFF | P21/c (14) | 7.902 | 9.688 | 15.928 | 90.00 | 95.58 | 90.00 | -150297.248 kJ/mol | 1.11% | Download CIF |
| UMA | P21/c (14) | 7.818 | 10.215 | 16.301 | 90.00 | 96.11 | 90.00 | -770.683 eV | 0.43% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.771 | 10.110 | 16.267 | 90.00 | 98.46 | 90.00 | -772.164 eV | 0.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.875 | 9.093 | 17.464 | 90.00 | 93.39 | 90.00 | -150296.787 kJ/mol | 3.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.827 | 9.990 | 17.144 | 90.00 | 101.56 | 90.00 | -770.273 eV | 1.86% | 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.